[(1R,2S)-2-amino-2-methylcyclopentyl]-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]methanone;hydrochloride

C20H30Cl2N2O2 — CID 141231366

IUPAC[(1R,2S)-2-amino-2-methylcyclopentyl]-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]methanone;hydrochloride
SMILESCC1(C)CN(C(=O)[C@@H]2CCC[C@]2(C)N)CC[C@]1(O)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C20H29ClN2O2.ClH/c1-18(2)13-23(17(24)16-5-4-10-19(16,3)22)12-11-20(18,25)14-6-8-15(21)9-7-14;/h6-9,16,25H,4-5,10-13,22H2,1-3H3;1H/t16-,19-,20-;/m0./s1
InChIKeyVTSMVXYHVMGTMJ-BOKRKPFNSA-N
MW401.38 g/mol
LogP3.73
Rot. Bonds2

About [(1R,2S)-2-amino-2-methylcyclopentyl]-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]methanone;hydrochloride

[(1R,2S)-2-amino-2-methylcyclopentyl]-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]methanone;hydrochloride (PubChem CID 141231366) has the molecular formula C20H30Cl2N2O2 and a molecular weight of 401.38 g/mol. Its IUPAC name is [(1R,2S)-2-amino-2-methylcyclopentyl]-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(1R,2S)-2-amino-2-methylcyclopentyl]-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]methanone;hydrochloride
PubChem CID141231366
Molecular FormulaC20H30Cl2N2O2
Molecular Weight401.38 g/mol
Exact Mass400.17
IUPAC Name[(1R,2S)-2-amino-2-methylcyclopentyl]-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]methanone;hydrochloride
SMILESCC1(C)CN(C(=O)[C@@H]2CCC[C@]2(C)N)CC[C@]1(O)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C20H29ClN2O2.ClH/c1-18(2)13-23(17(24)16-5-4-10-19(16,3)22)12-11-20(18,25)14-6-8-15(21)9-7-14;/h6-9,16,25H,4-5,10-13,22H2,1-3H3;1H/t16-,19-,20-;/m0./s1
InChIKeyVTSMVXYHVMGTMJ-BOKRKPFNSA-N
XLogP3.73
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-[(4R)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]butan-1-one;hydrochloride
CID 173117293
(2R)-2-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]butan-1-one;hydrochloride
CID 173061405
3-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-1-one
CID 59444222
N'-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]butanediamide
CID 59474997
1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-propan-2-ylurea
CID 25176398
N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]cyclopentanecarboxamide
CID 67299754
2-(chloroamino)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one
CID 88958386
cis-(1S,3R)-N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-hydroxycyclopentane-1-carboxamide
CID 25174791
2-(1-aminopropan-2-yl)-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxycyclopentane-1-carboxamide
CID 123961254
N-[(2S)-3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-3-oxopropyl]cyclopentanecarboxamide
CID 71039157
[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid
CID 77262310
cis-(1S,3R)-3-[[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 59444188

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-amino-2-methylcyclopentyl]-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]methanone;hydrochloride?
The IUPAC name of [(1R,2S)-2-amino-2-methylcyclopentyl]-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]methanone;hydrochloride (CID 141231366) is [(1R,2S)-2-amino-2-methylcyclopentyl]-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [(1R,2S)-2-amino-2-methylcyclopentyl]-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [(1R,2S)-2-amino-2-methylcyclopentyl]-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]methanone;hydrochloride is CC1(C)CN(C(=O)[C@@H]2CCC[C@]2(C)N)CC[C@]1(O)c1ccc(Cl)cc1.Cl.
What is the InChIKey of [(1R,2S)-2-amino-2-methylcyclopentyl]-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]methanone;hydrochloride?
The InChIKey is VTSMVXYHVMGTMJ-BOKRKPFNSA-N. The full InChI is InChI=1S/C20H29ClN2O2.ClH/c1-18(2)13-23(17(24)16-5-4-10-19(16,3)22)12-11-20(18,25)14-6-8-15(21)9-7-14;/h6-9,16,25H,4-5,10-13,22H2,1-3H3;1H/t16-,19-,20-;/m0./s1.
What are the key properties of [(1R,2S)-2-amino-2-methylcyclopentyl]-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]methanone;hydrochloride?
[(1R,2S)-2-amino-2-methylcyclopentyl]-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]methanone;hydrochloride has a molecular weight of 401.38 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-amino-2-methylcyclopentyl]-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 141231366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).