3-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-1-one

C19H29ClN2O2 — CID 59444222

IUPAC3-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-1-one
SMILESCC(C)C(N)CC(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C19H29ClN2O2/c1-13(2)16(21)11-17(23)22-10-9-19(24,18(3,4)12-22)14-5-7-15(20)8-6-14/h5-8,13,16,24H,9-12,21H2,1-4H3/t16?,19-/m0/s1
InChIKeyLYNALMLYVFJWFT-CVMIBEPCSA-N
MW352.91 g/mol
LogP3.16
Rot. Bonds4

About 3-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-1-one

3-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-1-one (PubChem CID 59444222) has the molecular formula C19H29ClN2O2 and a molecular weight of 352.91 g/mol. Its IUPAC name is 3-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name3-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-1-one
PubChem CID59444222
Molecular FormulaC19H29ClN2O2
Molecular Weight352.91 g/mol
Exact Mass352.19
IUPAC Name3-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-1-one
SMILESCC(C)C(N)CC(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C19H29ClN2O2/c1-13(2)16(21)11-17(23)22-10-9-19(24,18(3,4)12-22)14-5-7-15(20)8-6-14/h5-8,13,16,24H,9-12,21H2,1-4H3/t16?,19-/m0/s1
InChIKeyLYNALMLYVFJWFT-CVMIBEPCSA-N
XLogP3.16
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.91
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-1-one?
The IUPAC name of 3-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-1-one (CID 59444222) is 3-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for 3-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-1-one?
The canonical SMILES for 3-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-1-one is CC(C)C(N)CC(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1.
What is the InChIKey of 3-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-1-one?
The InChIKey is LYNALMLYVFJWFT-CVMIBEPCSA-N. The full InChI is InChI=1S/C19H29ClN2O2/c1-13(2)16(21)11-17(23)22-10-9-19(24,18(3,4)12-22)14-5-7-15(20)8-6-14/h5-8,13,16,24H,9-12,21H2,1-4H3/t16?,19-/m0/s1.
What are the key properties of 3-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-1-one?
3-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-1-one has a molecular weight of 352.91 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 59444222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).