(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[3-chloropropylsulfonyl(propyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid

C27H34ClFN2O7S — CID 10603409

About (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[3-chloropropylsulfonyl(propyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[3-chloropropylsulfonyl(propyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 10603409) has the molecular formula C27H34ClFN2O7S and a molecular weight of 585.09 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[3-chloropropylsulfonyl(propyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[3-chloropropylsulfonyl(propyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 10603409
• Molecular Formula: C27H34ClFN2O7S
• Molecular Weight: 585.09 g/mol
• Exact Mass: 584.18
• IUPAC Name: (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[3-chloropropylsulfonyl(propyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1)S(=O)(=O)CCCCl
• InChI: InChI=1S/C27H34ClFN2O7S/c1-3-10-31(39(34,35)13-4-9-28)12-11-30-16-20(18-5-8-23-24(15-18)38-17-37-23)25(27(32)33)26(30)19-6-7-22(36-2)21(29)14-19/h5-8,14-15,20,25-26H,3-4,9-13,16-17H2,1-2H3,(H,32,33)/t20-,25-,26+/m1/s1
• InChIKey: IPZKGERDMRMXJO-VANUSSGQSA-N
• XLogP: 4.07
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.09
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[3-chloropropylsulfonyl(propyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[3-chloropropylsulfonyl(propyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 10603409) is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[3-chloropropylsulfonyl(propyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[3-chloropropylsulfonyl(propyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[3-chloropropylsulfonyl(propyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1)S(=O)(=O)CCCCl.

What is the InChIKey of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[3-chloropropylsulfonyl(propyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid?

The InChIKey is IPZKGERDMRMXJO-VANUSSGQSA-N. The full InChI is InChI=1S/C27H34ClFN2O7S/c1-3-10-31(39(34,35)13-4-9-28)12-11-30-16-20(18-5-8-23-24(15-18)38-17-37-23)25(27(32)33)26(30)19-6-7-22(36-2)21(29)14-19/h5-8,14-15,20,25-26H,3-4,9-13,16-17H2,1-2H3,(H,32,33)/t20-,25-,26+/m1/s1.

What are the key properties of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[3-chloropropylsulfonyl(propyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid?

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[3-chloropropylsulfonyl(propyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 585.09 g/mol, XLogP of 4.07, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[3-chloropropylsulfonyl(propyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10603409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).