tert-butyl 4-[(5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-ylidene]piperidine-1-carboxylate

C32H38ClFN2O5 — CID 118260948

About tert-butyl 4-[(5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-ylidene]piperidine-1-carboxylate

tert-butyl 4-[(5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-ylidene]piperidine-1-carboxylate (PubChem CID 118260948) has the molecular formula C32H38ClFN2O5 and a molecular weight of 585.12 g/mol. Its IUPAC name is tert-butyl 4-[(5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-ylidene]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-ylidene]piperidine-1-carboxylate
• PubChem CID: 118260948
• Molecular Formula: C32H38ClFN2O5
• Molecular Weight: 585.12 g/mol
• Exact Mass: 584.25
• IUPAC Name: tert-butyl 4-[(5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-ylidene]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(=C2C[C@@H](Cc3ccc(-c4cc(Cl)ccc4F)cc3)N(C(=O)OC(C)(C)C)C2=O)CC1
• InChI: InChI=1S/C32H38ClFN2O5/c1-31(2,3)40-29(38)35-15-13-22(14-16-35)26-19-24(36(28(26)37)30(39)41-32(4,5)6)17-20-7-9-21(10-8-20)25-18-23(33)11-12-27(25)34/h7-12,18,24H,13-17,19H2,1-6H3/t24-/m1/s1
• InChIKey: SSOWUXMCVIYLDM-XMMPIXPASA-N
• XLogP: 7.55
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.12
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-ylidene]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-ylidene]piperidine-1-carboxylate (CID 118260948) is tert-butyl 4-[(5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-ylidene]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-ylidene]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-ylidene]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=C2C[C@@H](Cc3ccc(-c4cc(Cl)ccc4F)cc3)N(C(=O)OC(C)(C)C)C2=O)CC1.

What is the InChIKey of tert-butyl 4-[(5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-ylidene]piperidine-1-carboxylate?

The InChIKey is SSOWUXMCVIYLDM-XMMPIXPASA-N. The full InChI is InChI=1S/C32H38ClFN2O5/c1-31(2,3)40-29(38)35-15-13-22(14-16-35)26-19-24(36(28(26)37)30(39)41-32(4,5)6)17-20-7-9-21(10-8-20)25-18-23(33)11-12-27(25)34/h7-12,18,24H,13-17,19H2,1-6H3/t24-/m1/s1.

What are the key properties of tert-butyl 4-[(5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-ylidene]piperidine-1-carboxylate?

tert-butyl 4-[(5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-ylidene]piperidine-1-carboxylate has a molecular weight of 585.12 g/mol, XLogP of 7.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-ylidene]piperidine-1-carboxylate is sourced from PubChem (CID 118260948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).