[(2-chlorophenyl)-diphenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate

C42H37ClN2O5 — CID 170341958

About [(2-chlorophenyl)-diphenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate

[(2-chlorophenyl)-diphenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate (PubChem CID 170341958) has the molecular formula C42H37ClN2O5 and a molecular weight of 685.22 g/mol. Its IUPAC name is [(2-chlorophenyl)-diphenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate.

Molecular Properties

• Compound Name: [(2-chlorophenyl)-diphenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate
• PubChem CID: 170341958
• Molecular Formula: C42H37ClN2O5
• Molecular Weight: 685.22 g/mol
• Exact Mass: 684.24
• IUPAC Name: [(2-chlorophenyl)-diphenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate
• SMILES: O=C(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCCC1)OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl
• InChI: InChI=1S/C42H37ClN2O5/c43-37-24-12-11-23-36(37)42(29-15-3-1-4-16-29,30-17-5-2-6-18-30)50-39(46)27-38(40(47)45-25-13-14-26-45)44-41(48)49-28-35-33-21-9-7-19-31(33)32-20-8-10-22-34(32)35/h1-12,15-24,35,38H,13-14,25-28H2,(H,44,48)/t38-/m0/s1
• InChIKey: RQYZSUQJMHGCTL-LHEWISCISA-N
• XLogP: 8.09
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.22
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)-diphenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate?

The IUPAC name of [(2-chlorophenyl)-diphenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate (CID 170341958) is [(2-chlorophenyl)-diphenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate.

What is the SMILES notation for [(2-chlorophenyl)-diphenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate?

The canonical SMILES for [(2-chlorophenyl)-diphenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate is O=C(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCCC1)OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl.

What is the InChIKey of [(2-chlorophenyl)-diphenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate?

The InChIKey is RQYZSUQJMHGCTL-LHEWISCISA-N. The full InChI is InChI=1S/C42H37ClN2O5/c43-37-24-12-11-23-36(37)42(29-15-3-1-4-16-29,30-17-5-2-6-18-30)50-39(46)27-38(40(47)45-25-13-14-26-45)44-41(48)49-28-35-33-21-9-7-19-31(33)32-20-8-10-22-34(32)35/h1-12,15-24,35,38H,13-14,25-28H2,(H,44,48)/t38-/m0/s1.

What are the key properties of [(2-chlorophenyl)-diphenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate?

[(2-chlorophenyl)-diphenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate has a molecular weight of 685.22 g/mol, XLogP of 8.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2-chlorophenyl)-diphenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate is sourced from PubChem (CID 170341958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).