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

C29H37ClFN3O3 — CID 134591298

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

(2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-3-(4-methylphenyl)propanoic acid (PubChem CID 134591298) has the molecular formula C29H37ClFN3O3 and a molecular weight of 530.08 g/mol. Its IUPAC name is (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-3-(4-methylphenyl)propanoic acid
• PubChem CID: 134591298
• Molecular Formula: C29H37ClFN3O3
• Molecular Weight: 530.08 g/mol
• Exact Mass: 529.25
• IUPAC Name: (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperazin-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)CC2)cc1
• InChI: InChI=1S/C29H37ClFN3O3/c1-19-5-7-20(8-6-19)15-26(28(36)37)32-11-13-33(14-12-32)27(35)24-18-34(29(2,3)4)17-23(24)22-10-9-21(30)16-25(22)31/h5-10,16,23-24,26H,11-15,17-18H2,1-4H3,(H,36,37)/t23-,24+,26-/m0/s1
• InChIKey: IODXPTRHWFBYGD-GSLIJJQTSA-N
• XLogP: 4.44
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.08
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-3-(4-methylphenyl)propanoic acid (CID 134591298) is (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-3-(4-methylphenyl)propanoic acid.

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

The canonical SMILES for (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperazin-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)CC2)cc1.

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

The InChIKey is IODXPTRHWFBYGD-GSLIJJQTSA-N. The full InChI is InChI=1S/C29H37ClFN3O3/c1-19-5-7-20(8-6-19)15-26(28(36)37)32-11-13-33(14-12-32)27(35)24-18-34(29(2,3)4)17-23(24)22-10-9-21(30)16-25(22)31/h5-10,16,23-24,26H,11-15,17-18H2,1-4H3,(H,36,37)/t23-,24+,26-/m0/s1.

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

(2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-3-(4-methylphenyl)propanoic acid has a molecular weight of 530.08 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 134591298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).