ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-chlorophenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate

C32H37ClN2O7S — CID 10841692

About ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-chlorophenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate

ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-chlorophenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate (PubChem CID 10841692) has the molecular formula C32H37ClN2O7S and a molecular weight of 629.18 g/mol. Its IUPAC name is ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-chlorophenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-chlorophenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
• PubChem CID: 10841692
• Molecular Formula: C32H37ClN2O7S
• Molecular Weight: 629.18 g/mol
• Exact Mass: 628.20
• IUPAC Name: ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-chlorophenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
• SMILES: CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)OCC)[C@@H]1c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C32H37ClN2O7S/c1-4-16-35(43(37,38)26-13-9-24(33)10-14-26)18-17-34-20-27(23-8-15-28-29(19-23)42-21-41-28)30(32(36)40-5-2)31(34)22-6-11-25(39-3)12-7-22/h6-15,19,27,30-31H,4-5,16-18,20-21H2,1-3H3/t27-,30-,31+/m1/s1
• InChIKey: OOCXWGDVWFIZJU-UPHHSBJESA-N
• XLogP: 5.50
• TPSA: 94.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.18
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-chlorophenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate?

The IUPAC name of ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-chlorophenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate (CID 10841692) is ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-chlorophenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate.

What is the SMILES notation for ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-chlorophenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate?

The canonical SMILES for ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-chlorophenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate is CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)OCC)[C@@H]1c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-chlorophenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate?

The InChIKey is OOCXWGDVWFIZJU-UPHHSBJESA-N. The full InChI is InChI=1S/C32H37ClN2O7S/c1-4-16-35(43(37,38)26-13-9-24(33)10-14-26)18-17-34-20-27(23-8-15-28-29(19-23)42-21-41-28)30(32(36)40-5-2)31(34)22-6-11-25(39-3)12-7-22/h6-15,19,27,30-31H,4-5,16-18,20-21H2,1-3H3/t27-,30-,31+/m1/s1.

What are the key properties of ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-chlorophenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate?

ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-chlorophenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate has a molecular weight of 629.18 g/mol, XLogP of 5.50, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-chlorophenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 10841692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).