tert-butyl-[(3R)-3-[[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[(2R)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-(2-oxoethyl)cyclopentyl]carbamic acid

C31H46ClN3O6 — CID 87274351

About tert-butyl-[(3R)-3-[[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[(2R)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-(2-oxoethyl)cyclopentyl]carbamic acid

tert-butyl-[(3R)-3-[[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[(2R)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-(2-oxoethyl)cyclopentyl]carbamic acid (PubChem CID 87274351) has the molecular formula C31H46ClN3O6 and a molecular weight of 592.18 g/mol. Its IUPAC name is tert-butyl-[(3R)-3-[[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[(2R)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-(2-oxoethyl)cyclopentyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(3R)-3-[[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[(2R)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-(2-oxoethyl)cyclopentyl]carbamic acid
• PubChem CID: 87274351
• Molecular Formula: C31H46ClN3O6
• Molecular Weight: 592.18 g/mol
• Exact Mass: 591.31
• IUPAC Name: tert-butyl-[(3R)-3-[[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[(2R)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-(2-oxoethyl)cyclopentyl]carbamic acid
• SMILES: CC(C)[C@H](C=O)N(C(=O)[C@@H]1CCC(CC=O)(N(C(=O)O)C(C)(C)C)C1)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
• InChI: InChI=1S/C31H46ClN3O6/c1-21(2)25(19-37)34(33-16-14-31(41,29(6,7)20-33)23-8-10-24(32)11-9-23)26(38)22-12-13-30(18-22,15-17-36)35(27(39)40)28(3,4)5/h8-11,17,19,21-22,25,41H,12-16,18,20H2,1-7H3,(H,39,40)/t22-,25+,30?,31+/m1/s1
• InChIKey: GSDQHNWJWXJJGN-FNVYBTOFSA-N
• XLogP: 5.13
• TPSA: 118.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.18
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R)-3-[[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[(2R)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-(2-oxoethyl)cyclopentyl]carbamic acid?

The IUPAC name of tert-butyl-[(3R)-3-[[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[(2R)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-(2-oxoethyl)cyclopentyl]carbamic acid (CID 87274351) is tert-butyl-[(3R)-3-[[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[(2R)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-(2-oxoethyl)cyclopentyl]carbamic acid.

What is the SMILES notation for tert-butyl-[(3R)-3-[[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[(2R)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-(2-oxoethyl)cyclopentyl]carbamic acid?

The canonical SMILES for tert-butyl-[(3R)-3-[[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[(2R)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-(2-oxoethyl)cyclopentyl]carbamic acid is CC(C)[C@H](C=O)N(C(=O)[C@@H]1CCC(CC=O)(N(C(=O)O)C(C)(C)C)C1)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1.

What is the InChIKey of tert-butyl-[(3R)-3-[[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[(2R)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-(2-oxoethyl)cyclopentyl]carbamic acid?

The InChIKey is GSDQHNWJWXJJGN-FNVYBTOFSA-N. The full InChI is InChI=1S/C31H46ClN3O6/c1-21(2)25(19-37)34(33-16-14-31(41,29(6,7)20-33)23-8-10-24(32)11-9-23)26(38)22-12-13-30(18-22,15-17-36)35(27(39)40)28(3,4)5/h8-11,17,19,21-22,25,41H,12-16,18,20H2,1-7H3,(H,39,40)/t22-,25+,30?,31+/m1/s1.

What are the key properties of tert-butyl-[(3R)-3-[[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[(2R)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-(2-oxoethyl)cyclopentyl]carbamic acid?

tert-butyl-[(3R)-3-[[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[(2R)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-(2-oxoethyl)cyclopentyl]carbamic acid has a molecular weight of 592.18 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(3R)-3-[[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[(2R)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-(2-oxoethyl)cyclopentyl]carbamic acid is sourced from PubChem (CID 87274351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).