[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamic acid

C19H27ClN2O4 — CID 87305176

IUPAC[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamic acid
SMILESCC(C=O)C(CN1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)NC(=O)O
InChIInChI=1S/C19H27ClN2O4/c1-13(11-23)16(21-17(24)25)10-22-9-8-19(26,18(2,3)12-22)14-4-6-15(20)7-5-14/h4-7,11,13,16,21,26H,8-10,12H2,1-3H3,(H,24,25)/t13?,16?,19-/m0/s1
InChIKeyKTFUMLSBMUACPG-ZVYVSMAVSA-N
MW382.89 g/mol
LogP2.73
Rot. Bonds6

About [1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamic acid

[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamic acid (PubChem CID 87305176) has the molecular formula C19H27ClN2O4 and a molecular weight of 382.89 g/mol. Its IUPAC name is [1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamic acid
PubChem CID87305176
Molecular FormulaC19H27ClN2O4
Molecular Weight382.89 g/mol
Exact Mass382.17
IUPAC Name[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamic acid
SMILESCC(C=O)C(CN1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)NC(=O)O
InChIInChI=1S/C19H27ClN2O4/c1-13(11-23)16(21-17(24)25)10-22-9-8-19(26,18(2,3)12-22)14-4-6-15(20)7-5-14/h4-7,11,13,16,21,26H,8-10,12H2,1-3H3,(H,24,25)/t13?,16?,19-/m0/s1
InChIKeyKTFUMLSBMUACPG-ZVYVSMAVSA-N
XLogP2.73
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamic acid?
The IUPAC name of [1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamic acid (CID 87305176) is [1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamic acid is CC(C=O)C(CN1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)NC(=O)O.
What is the InChIKey of [1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamic acid?
The InChIKey is KTFUMLSBMUACPG-ZVYVSMAVSA-N. The full InChI is InChI=1S/C19H27ClN2O4/c1-13(11-23)16(21-17(24)25)10-22-9-8-19(26,18(2,3)12-22)14-4-6-15(20)7-5-14/h4-7,11,13,16,21,26H,8-10,12H2,1-3H3,(H,24,25)/t13?,16?,19-/m0/s1.
What are the key properties of [1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamic acid?
[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamic acid has a molecular weight of 382.89 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 87305176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).