1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-methylcyclohexyl)ethanone;hydrochloride

C19H29ClN2O — CID 120750129

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-methylcyclohexyl)ethanone;hydrochloride
SMILESCC1CCCC(CC(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)C1.Cl
InChIInChI=1S/C19H28N2O.ClH/c1-14-6-5-7-15(10-14)11-19(22)21-12-17(18(20)13-21)16-8-3-2-4-9-16;/h2-4,8-9,14-15,17-18H,5-7,10-13,20H2,1H3;1H/t14?,15?,17-,18+;/m0./s1
InChIKeyPDSOEUNLUZSJKS-YOQYPIKWSA-N
MW336.91 g/mol
LogP3.58
Rot. Bonds3

About 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-methylcyclohexyl)ethanone;hydrochloride

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-methylcyclohexyl)ethanone;hydrochloride (PubChem CID 120750129) has the molecular formula C19H29ClN2O and a molecular weight of 336.91 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-methylcyclohexyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-methylcyclohexyl)ethanone;hydrochloride
PubChem CID120750129
Molecular FormulaC19H29ClN2O
Molecular Weight336.91 g/mol
Exact Mass336.20
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-methylcyclohexyl)ethanone;hydrochloride
SMILESCC1CCCC(CC(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)C1.Cl
InChIInChI=1S/C19H28N2O.ClH/c1-14-6-5-7-15(10-14)11-19(22)21-12-17(18(20)13-21)16-8-3-2-4-9-16;/h2-4,8-9,14-15,17-18H,5-7,10-13,20H2,1H3;1H/t14?,15?,17-,18+;/m0./s1
InChIKeyPDSOEUNLUZSJKS-YOQYPIKWSA-N
XLogP3.58
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.91
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-cyclobutylethanone;hydrochloride
CID 120742586
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(cyclopropylmethoxy)ethanone;hydrochloride
CID 120750141
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,5-dimethylpyrrolidin-1-yl)ethanone
CID 120749932
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride
CID 120747325
N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;hydrochloride
CID 120748959
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120749123
1-[3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-cyclobutylethanone
CID 156607312
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclohexyloxyethanone;hydrochloride
CID 120747939
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120749289
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3,4-dihydro-2H-chromen-4-yl)ethanone;hydrochloride
CID 120746728
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(5-methyloxolan-2-yl)propan-1-one;hydrochloride
CID 120746682
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120749124

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-methylcyclohexyl)ethanone;hydrochloride?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-methylcyclohexyl)ethanone;hydrochloride (CID 120750129) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-methylcyclohexyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-methylcyclohexyl)ethanone;hydrochloride?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-methylcyclohexyl)ethanone;hydrochloride is CC1CCCC(CC(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)C1.Cl.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-methylcyclohexyl)ethanone;hydrochloride?
The InChIKey is PDSOEUNLUZSJKS-YOQYPIKWSA-N. The full InChI is InChI=1S/C19H28N2O.ClH/c1-14-6-5-7-15(10-14)11-19(22)21-12-17(18(20)13-21)16-8-3-2-4-9-16;/h2-4,8-9,14-15,17-18H,5-7,10-13,20H2,1H3;1H/t14?,15?,17-,18+;/m0./s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-methylcyclohexyl)ethanone;hydrochloride?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-methylcyclohexyl)ethanone;hydrochloride has a molecular weight of 336.91 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-methylcyclohexyl)ethanone;hydrochloride is sourced from PubChem (CID 120750129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).