CAS Registry Number: 20303-31-5

Name:

1H-​Pyrrole-​3-​propanoic acid, 2,​4-​dimethyl-​5-​[(phenylmethoxy)​carbonyl]​-​, methyl ester
Pyrrole-​3-​propionic acid, 5-​carboxy-​2,​4-​dimethyl-​, 5-​benzyl 3-​methyl ester (6CI); Pyrrole-​3-​propionic acid, 5-​carboxy-​2,​4-​    dimethyl-​, 5-​benzyl methyl ester (8CI); Methyl 5-​[(benzyloxy)​carbonyl]​-​2,​4-​dimethylpyrrole-​3-​propionate 

Chemical Formula: C18H21NO4
Exact Mass: 315.15
Molecular Weight: 315.36
m/z: 315.15 (100.0%), 316.15 (19.9%), 317.15 (2.7%)
Elemental Analysis: C, 68.55; H, 6.71; N, 4.44; O, 20.29

InChI: InChI=1S/C18H21NO4/c1-12-15(9-10-16(20)22-3)13(2)19-17(12)18(21)23-11-14-7-5-4-6-8-14/h4-8,19H,9-11H2,1-3H3
InChIKey: KCXNIAMRWFWMOX-UHFFFAOYSA-N
Canonical SMILES : CC1=C(NC(=C1CCC(=O)OC)C)C(=O)OCC2=CC=CC=C2

Specification

98%

1. (1) Abraham, Raymond J.; Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999) 1974, (9), P1004-9 CAPLUS
2. (2) Wray, Victor; Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999) 1979, (11), P1558-67 CAPLUS
3. (3) Silva, M. Ramos; Journal of Molecular Structure 2006, V785(1-3), P32-36 CAPLUS
4. (4) WSS: Spectral data were obtained from Wiley Subscription Services, Inc. (US)
5. (5) Johnson, A. W.; Journal of the Chemical Society 1958, P4254-7 CAPLUS
6. (6) Hayes, A.; Journal of the Chemical Society 1958, P3779-88 CAPLUS