[1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] 2-(4-hydroxyphenyl)acetate

C31H42ClN3O6 — CID 58215064

About [1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] 2-(4-hydroxyphenyl)acetate

[1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] 2-(4-hydroxyphenyl)acetate (PubChem CID 58215064) has the molecular formula C31H42ClN3O6 and a molecular weight of 588.15 g/mol. Its IUPAC name is [1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] 2-(4-hydroxyphenyl)acetate.

Molecular Properties

• Compound Name: [1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] 2-(4-hydroxyphenyl)acetate
• PubChem CID: 58215064
• Molecular Formula: C31H42ClN3O6
• Molecular Weight: 588.15 g/mol
• Exact Mass: 587.28
• IUPAC Name: [1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] 2-(4-hydroxyphenyl)acetate
• SMILES: CC(C)[C@@H](NC(=O)NCC(C)(C)OC(=O)Cc1ccc(O)cc1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
• InChI: InChI=1S/C31H42ClN3O6/c1-20(2)26(27(38)35-16-15-31(40,29(3,4)19-35)22-9-11-23(32)12-10-22)34-28(39)33-18-30(5,6)41-25(37)17-21-7-13-24(36)14-8-21/h7-14,20,26,36,40H,15-19H2,1-6H3,(H2,33,34,39)/t26-,31+/m1/s1
• InChIKey: HVIFLIVYJMDIIP-NEEKEDPPSA-N
• XLogP: 4.38
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.15
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] 2-(4-hydroxyphenyl)acetate?

The IUPAC name of [1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] 2-(4-hydroxyphenyl)acetate (CID 58215064) is [1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] 2-(4-hydroxyphenyl)acetate.

What is the SMILES notation for [1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] 2-(4-hydroxyphenyl)acetate?

The canonical SMILES for [1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] 2-(4-hydroxyphenyl)acetate is CC(C)[C@@H](NC(=O)NCC(C)(C)OC(=O)Cc1ccc(O)cc1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1.

What is the InChIKey of [1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] 2-(4-hydroxyphenyl)acetate?

The InChIKey is HVIFLIVYJMDIIP-NEEKEDPPSA-N. The full InChI is InChI=1S/C31H42ClN3O6/c1-20(2)26(27(38)35-16-15-31(40,29(3,4)19-35)22-9-11-23(32)12-10-22)34-28(39)33-18-30(5,6)41-25(37)17-21-7-13-24(36)14-8-21/h7-14,20,26,36,40H,15-19H2,1-6H3,(H2,33,34,39)/t26-,31+/m1/s1.

What are the key properties of [1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] 2-(4-hydroxyphenyl)acetate?

[1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] 2-(4-hydroxyphenyl)acetate has a molecular weight of 588.15 g/mol, XLogP of 4.38, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] 2-(4-hydroxyphenyl)acetate is sourced from PubChem (CID 58215064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).