N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;hydrochloride

C21H32ClN3O2 — CID 120748959

IUPACN-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;hydrochloride
SMILESCC(NC(=O)CC1CCCCC1)C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C21H31N3O2.ClH/c1-15(23-20(25)12-16-8-4-2-5-9-16)21(26)24-13-18(19(22)14-24)17-10-6-3-7-11-17;/h3,6-7,10-11,15-16,18-19H,2,4-5,8-9,12-14,22H2,1H3,(H,23,25);1H/t15?,18-,19+;/m0./s1
InChIKeyLMXCYNRYMSLTQQ-OAWXWWFHSA-N
MW393.96 g/mol
LogP2.84
Rot. Bonds5

About N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;hydrochloride

N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;hydrochloride (PubChem CID 120748959) has the molecular formula C21H32ClN3O2 and a molecular weight of 393.96 g/mol. Its IUPAC name is N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;hydrochloride
PubChem CID120748959
Molecular FormulaC21H32ClN3O2
Molecular Weight393.96 g/mol
Exact Mass393.22
IUPAC NameN-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;hydrochloride
SMILESCC(NC(=O)CC1CCCCC1)C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C21H31N3O2.ClH/c1-15(23-20(25)12-16-8-4-2-5-9-16)21(26)24-13-18(19(22)14-24)17-10-6-3-7-11-17;/h3,6-7,10-11,15-16,18-19H,2,4-5,8-9,12-14,22H2,1H3,(H,23,25);1H/t15?,18-,19+;/m0./s1
InChIKeyLMXCYNRYMSLTQQ-OAWXWWFHSA-N
XLogP2.84
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one;hydrochloride
CID 120747473
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 120746721
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-methylcyclohexyl)ethanone;hydrochloride
CID 120750129
N-[(2S)-1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxyacetamide;hydrochloride
CID 120748883
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride
CID 120749321
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-cyclopentyl-2-methylpropan-1-one;hydrochloride
CID 120745120
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylpentan-1-one
CID 120746565
N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride
CID 120750343
1-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-3-phenylurea;hydrochloride
CID 120742180
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-benzylsulfanylpropan-1-one;hydrochloride
CID 120749077
(3R,4R)-1-[2-[(2-cyclohexylacetyl)amino]propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978984
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclohexyloxyethanone;hydrochloride
CID 120747939

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;hydrochloride?
The IUPAC name of N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;hydrochloride (CID 120748959) is N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;hydrochloride.
What is the SMILES notation for N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;hydrochloride?
The canonical SMILES for N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;hydrochloride is CC(NC(=O)CC1CCCCC1)C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;hydrochloride?
The InChIKey is LMXCYNRYMSLTQQ-OAWXWWFHSA-N. The full InChI is InChI=1S/C21H31N3O2.ClH/c1-15(23-20(25)12-16-8-4-2-5-9-16)21(26)24-13-18(19(22)14-24)17-10-6-3-7-11-17;/h3,6-7,10-11,15-16,18-19H,2,4-5,8-9,12-14,22H2,1H3,(H,23,25);1H/t15?,18-,19+;/m0./s1.
What are the key properties of N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;hydrochloride?
N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;hydrochloride has a molecular weight of 393.96 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;hydrochloride is sourced from PubChem (CID 120748959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).