3-amino-5-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-one

C19H29ClN2O2 — CID 68726700

IUPAC3-amino-5-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-one
SMILESCC(=O)C(N)C(C)CN1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C19H29ClN2O2/c1-13(17(21)14(2)23)11-22-10-9-19(24,18(3,4)12-22)15-5-7-16(20)8-6-15/h5-8,13,17,24H,9-12,21H2,1-4H3/t13?,17?,19-/m0/s1
InChIKeyXKIICBRLPDBDMJ-JVMACKPJSA-N
MW352.91 g/mol
LogP2.81
Rot. Bonds5

About 3-amino-5-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-one

3-amino-5-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-one (PubChem CID 68726700) has the molecular formula C19H29ClN2O2 and a molecular weight of 352.91 g/mol. Its IUPAC name is 3-amino-5-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-one.

Molecular Properties

Compound Name3-amino-5-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-one
PubChem CID68726700
Molecular FormulaC19H29ClN2O2
Molecular Weight352.91 g/mol
Exact Mass352.19
IUPAC Name3-amino-5-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-one
SMILESCC(=O)C(N)C(C)CN1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C19H29ClN2O2/c1-13(17(21)14(2)23)11-22-10-9-19(24,18(3,4)12-22)15-5-7-16(20)8-6-15/h5-8,13,17,24H,9-12,21H2,1-4H3/t13?,17?,19-/m0/s1
InChIKeyXKIICBRLPDBDMJ-JVMACKPJSA-N
XLogP2.81
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.91
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-1-[(2R)-2-amino-3-methylbutyl]-4-(4-chlorophenyl)-3,3-dimethylpiperidin-4-ol
CID 150828552
2-amino-4-[4-(4-fluorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutanal
CID 87599624
[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamic acid
CID 87305176
4-chloro-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-5-oxopentan-2-yl]benzamide
CID 90911582
3-amino-1-[(4R)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]butan-1-one;hydrochloride
CID 173117293
3-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-1-one
CID 59444222
(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
2-[[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,3-thiazole-4-carboxylic acid
CID 87598923
(2R)-2-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]butan-1-one;hydrochloride
CID 173061405
2-amino-1-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-3-methylbutan-1-one
CID 67953941
2-(chloroamino)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one
CID 88958386
N-[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(E)-3-(dimethylamino)prop-2-enoyl]benzamide
CID 87600590

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-one?
The IUPAC name of 3-amino-5-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-one (CID 68726700) is 3-amino-5-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-one.
What is the SMILES notation for 3-amino-5-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-one?
The canonical SMILES for 3-amino-5-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-one is CC(=O)C(N)C(C)CN1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1.
What is the InChIKey of 3-amino-5-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-one?
The InChIKey is XKIICBRLPDBDMJ-JVMACKPJSA-N. The full InChI is InChI=1S/C19H29ClN2O2/c1-13(17(21)14(2)23)11-22-10-9-19(24,18(3,4)12-22)15-5-7-16(20)8-6-15/h5-8,13,17,24H,9-12,21H2,1-4H3/t13?,17?,19-/m0/s1.
What are the key properties of 3-amino-5-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-one?
3-amino-5-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-one has a molecular weight of 352.91 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-one is sourced from PubChem (CID 68726700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).