(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)propanoic acid

C30H39ClFN3O3 — CID 134583809

About (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)propanoic acid

(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)propanoic acid (PubChem CID 134583809) has the molecular formula C30H39ClFN3O3 and a molecular weight of 544.11 g/mol. Its IUPAC name is (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)propanoic acid
• PubChem CID: 134583809
• Molecular Formula: C30H39ClFN3O3
• Molecular Weight: 544.11 g/mol
• Exact Mass: 543.27
• IUPAC Name: (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)propanoic acid
• SMILES: Cc1ccc(C[C@@H](C(=O)O)N2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(Cl)cc3F)[C@@H](C)C2)cc1
• InChI: InChI=1S/C30H39ClFN3O3/c1-19-6-8-21(9-7-19)14-27(29(37)38)33-12-13-35(20(2)16-33)28(36)25-18-34(30(3,4)5)17-24(25)23-11-10-22(31)15-26(23)32/h6-11,15,20,24-25,27H,12-14,16-18H2,1-5H3,(H,37,38)/t20-,24-,25+,27-/m0/s1
• InChIKey: FKQOUTBMWUASHL-NIXYAPBQSA-N
• XLogP: 4.83
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.11
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)propanoic acid?

The IUPAC name of (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)propanoic acid (CID 134583809) is (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)propanoic acid is Cc1ccc(C[C@@H](C(=O)O)N2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(Cl)cc3F)[C@@H](C)C2)cc1.

What is the InChIKey of (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)propanoic acid?

The InChIKey is FKQOUTBMWUASHL-NIXYAPBQSA-N. The full InChI is InChI=1S/C30H39ClFN3O3/c1-19-6-8-21(9-7-19)14-27(29(37)38)33-12-13-35(20(2)16-33)28(36)25-18-34(30(3,4)5)17-24(25)23-11-10-22(31)15-26(23)32/h6-11,15,20,24-25,27H,12-14,16-18H2,1-5H3,(H,37,38)/t20-,24-,25+,27-/m0/s1.

What are the key properties of (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)propanoic acid?

(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)propanoic acid has a molecular weight of 544.11 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 134583809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).