(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)pyrrolidine-3-carboxamide

C23H21ClFN3O4 — CID 170650182

About (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)pyrrolidine-3-carboxamide

(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)pyrrolidine-3-carboxamide (PubChem CID 170650182) has the molecular formula C23H21ClFN3O4 and a molecular weight of 457.89 g/mol. Its IUPAC name is (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)pyrrolidine-3-carboxamide
• PubChem CID: 170650182
• Molecular Formula: C23H21ClFN3O4
• Molecular Weight: 457.89 g/mol
• Exact Mass: 457.12
• IUPAC Name: (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)pyrrolidine-3-carboxamide
• SMILES: O=C1Nc2ccc(N3CC[C@](O)(C(=O)NCc4cc(F)cc(Cl)c4)C3=O)cc2C12CCC2
• InChI: InChI=1S/C23H21ClFN3O4/c24-14-8-13(9-15(25)10-14)12-26-20(30)23(32)6-7-28(21(23)31)16-2-3-18-17(11-16)22(4-1-5-22)19(29)27-18/h2-3,8-11,32H,1,4-7,12H2,(H,26,30)(H,27,29)/t23-/m0/s1
• InChIKey: RDYFLJJPLDQTNB-QHCPKHFHSA-N
• XLogP: 2.64
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.89
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)pyrrolidine-3-carboxamide (CID 170650182) is (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)pyrrolidine-3-carboxamide is O=C1Nc2ccc(N3CC[C@](O)(C(=O)NCc4cc(F)cc(Cl)c4)C3=O)cc2C12CCC2.

What is the InChIKey of (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)pyrrolidine-3-carboxamide?

The InChIKey is RDYFLJJPLDQTNB-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H21ClFN3O4/c24-14-8-13(9-15(25)10-14)12-26-20(30)23(32)6-7-28(21(23)31)16-2-3-18-17(11-16)22(4-1-5-22)19(29)27-18/h2-3,8-11,32H,1,4-7,12H2,(H,26,30)(H,27,29)/t23-/m0/s1.

What are the key properties of (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)pyrrolidine-3-carboxamide?

(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)pyrrolidine-3-carboxamide has a molecular weight of 457.89 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 170650182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).