(1R)-N-[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-oxocyclopentane-1-carboxamide

C24H33ClN2O4 — CID 87274344

About (1R)-N-[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-oxocyclopentane-1-carboxamide

(1R)-N-[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-oxocyclopentane-1-carboxamide (PubChem CID 87274344) has the molecular formula C24H33ClN2O4 and a molecular weight of 448.99 g/mol. Its IUPAC name is (1R)-N-[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-oxocyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: (1R)-N-[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-oxocyclopentane-1-carboxamide
• PubChem CID: 87274344
• Molecular Formula: C24H33ClN2O4
• Molecular Weight: 448.99 g/mol
• Exact Mass: 448.21
• IUPAC Name: (1R)-N-[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-oxocyclopentane-1-carboxamide
• SMILES: C[C@@H](CN1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C=O)NC(=O)[C@@H]1CCC(=O)C1
• InChI: InChI=1S/C24H33ClN2O4/c1-16(21(14-28)26-22(30)17-4-9-20(29)12-17)13-27-11-10-24(31,23(2,3)15-27)18-5-7-19(25)8-6-18/h5-8,14,16-17,21,31H,4,9-13,15H2,1-3H3,(H,26,30)/t16-,17+,21?,24-/m0/s1
• InChIKey: BOBUJBLFZDFWAH-QZUOOUBDSA-N
• XLogP: 2.95
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.99
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-oxocyclopentane-1-carboxamide?

The IUPAC name of (1R)-N-[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-oxocyclopentane-1-carboxamide (CID 87274344) is (1R)-N-[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-oxocyclopentane-1-carboxamide.

What is the SMILES notation for (1R)-N-[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-oxocyclopentane-1-carboxamide?

The canonical SMILES for (1R)-N-[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-oxocyclopentane-1-carboxamide is C[C@@H](CN1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C=O)NC(=O)[C@@H]1CCC(=O)C1.

What is the InChIKey of (1R)-N-[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-oxocyclopentane-1-carboxamide?

The InChIKey is BOBUJBLFZDFWAH-QZUOOUBDSA-N. The full InChI is InChI=1S/C24H33ClN2O4/c1-16(21(14-28)26-22(30)17-4-9-20(29)12-17)13-27-11-10-24(31,23(2,3)15-27)18-5-7-19(25)8-6-18/h5-8,14,16-17,21,31H,4,9-13,15H2,1-3H3,(H,26,30)/t16-,17+,21?,24-/m0/s1.

What are the key properties of (1R)-N-[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-oxocyclopentane-1-carboxamide?

(1R)-N-[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-oxocyclopentane-1-carboxamide has a molecular weight of 448.99 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-N-[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-oxocyclopentane-1-carboxamide is sourced from PubChem (CID 87274344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).