3-amino-1-[(4R)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]butan-1-one;hydrochloride

C17H26Cl2N2O2 — CID 173117293

IUPAC3-amino-1-[(4R)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]butan-1-one;hydrochloride
SMILESCC(N)CC(=O)N1CC[C@@](O)(c2ccc(Cl)cc2)C(C)(C)C1.Cl
InChIInChI=1S/C17H25ClN2O2.ClH/c1-12(19)10-15(21)20-9-8-17(22,16(2,3)11-20)13-4-6-14(18)7-5-13;/h4-7,12,22H,8-11,19H2,1-3H3;1H/t12?,17-;/m1./s1
InChIKeySVKLJIRSMMBHFN-UQICWFIISA-N
MW361.31 g/mol
LogP2.95
Rot. Bonds3

About 3-amino-1-[(4R)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]butan-1-one;hydrochloride

3-amino-1-[(4R)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]butan-1-one;hydrochloride (PubChem CID 173117293) has the molecular formula C17H26Cl2N2O2 and a molecular weight of 361.31 g/mol. Its IUPAC name is 3-amino-1-[(4R)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-[(4R)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]butan-1-one;hydrochloride
PubChem CID173117293
Molecular FormulaC17H26Cl2N2O2
Molecular Weight361.31 g/mol
Exact Mass360.14
IUPAC Name3-amino-1-[(4R)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]butan-1-one;hydrochloride
SMILESCC(N)CC(=O)N1CC[C@@](O)(c2ccc(Cl)cc2)C(C)(C)C1.Cl
InChIInChI=1S/C17H25ClN2O2.ClH/c1-12(19)10-15(21)20-9-8-17(22,16(2,3)11-20)13-4-6-14(18)7-5-13;/h4-7,12,22H,8-11,19H2,1-3H3;1H/t12?,17-;/m1./s1
InChIKeySVKLJIRSMMBHFN-UQICWFIISA-N
XLogP2.95
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-amino-1-[(4R)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]butan-1-one;hydrochloride with MolForge

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Related Compounds

3-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-1-one
CID 59444222
(2R)-2-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]butan-1-one;hydrochloride
CID 173061405
2-(chloroamino)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one
CID 88958386
trans-(1R,3R)-3-acetamido-N-[(2R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-oxobutan-2-yl]cyclopentane-1-carboxamide
CID 59444291
[(1R,2S)-2-amino-2-methylcyclopentyl]-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]methanone;hydrochloride
CID 141231366
3-amino-5-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-one
CID 68726700
2-chloro-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]acetamide
CID 68847614
1-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]urea
CID 59444225
(4S)-1-[(2R)-2-amino-3-methylbutyl]-4-(4-chlorophenyl)-3,3-dimethylpiperidin-4-ol
CID 150828552
[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid
CID 77262310
2-amino-1-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-3-methylbutan-1-one
CID 67953941
[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-amino-3-methylbutanoate
CID 67092818

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(4R)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 3-amino-1-[(4R)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]butan-1-one;hydrochloride (CID 173117293) is 3-amino-1-[(4R)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 3-amino-1-[(4R)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 3-amino-1-[(4R)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]butan-1-one;hydrochloride is CC(N)CC(=O)N1CC[C@@](O)(c2ccc(Cl)cc2)C(C)(C)C1.Cl.
What is the InChIKey of 3-amino-1-[(4R)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is SVKLJIRSMMBHFN-UQICWFIISA-N. The full InChI is InChI=1S/C17H25ClN2O2.ClH/c1-12(19)10-15(21)20-9-8-17(22,16(2,3)11-20)13-4-6-14(18)7-5-13;/h4-7,12,22H,8-11,19H2,1-3H3;1H/t12?,17-;/m1./s1.
What are the key properties of 3-amino-1-[(4R)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]butan-1-one;hydrochloride?
3-amino-1-[(4R)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 361.31 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(4R)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 173117293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).