1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one;hydrochloride

C21H27ClN2O — CID 120747473

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one;hydrochloride
SMILESCC(C)C(C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1)c1ccccc1.Cl
InChIInChI=1S/C21H26N2O.ClH/c1-15(2)20(17-11-7-4-8-12-17)21(24)23-13-18(19(22)14-23)16-9-5-3-6-10-16;/h3-12,15,18-20H,13-14,22H2,1-2H3;1H/t18-,19+,20?;/m0./s1
InChIKeyQZURMGIJXCRNOI-GOHIFREVSA-N
MW358.91 g/mol
LogP3.80
Rot. Bonds4

About 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one;hydrochloride

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one;hydrochloride (PubChem CID 120747473) has the molecular formula C21H27ClN2O and a molecular weight of 358.91 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one;hydrochloride
PubChem CID120747473
Molecular FormulaC21H27ClN2O
Molecular Weight358.91 g/mol
Exact Mass358.18
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one;hydrochloride
SMILESCC(C)C(C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1)c1ccccc1.Cl
InChIInChI=1S/C21H26N2O.ClH/c1-15(2)20(17-11-7-4-8-12-17)21(24)23-13-18(19(22)14-23)16-9-5-3-6-10-16;/h3-12,15,18-20H,13-14,22H2,1-2H3;1H/t18-,19+,20?;/m0./s1
InChIKeyQZURMGIJXCRNOI-GOHIFREVSA-N
XLogP3.80
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.91
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one
CID 120743124
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-methylsulfanyl-2-phenylethanone;hydrochloride
CID 120748335
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride
CID 120749321
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-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-benzylsulfanylpropan-1-one;hydrochloride
CID 120749077
N-[(2S)-1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxyacetamide;hydrochloride
CID 120748883
N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride
CID 120747645
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 120749109
N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride
CID 120746574
N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;hydrochloride
CID 120748959

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one;hydrochloride?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one;hydrochloride (CID 120747473) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one;hydrochloride?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one;hydrochloride is CC(C)C(C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1)c1ccccc1.Cl.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one;hydrochloride?
The InChIKey is QZURMGIJXCRNOI-GOHIFREVSA-N. The full InChI is InChI=1S/C21H26N2O.ClH/c1-15(2)20(17-11-7-4-8-12-17)21(24)23-13-18(19(22)14-23)16-9-5-3-6-10-16;/h3-12,15,18-20H,13-14,22H2,1-2H3;1H/t18-,19+,20?;/m0./s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one;hydrochloride?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one;hydrochloride has a molecular weight of 358.91 g/mol, XLogP of 3.80, 4 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]-3-methyl-2-phenylbutan-1-one;hydrochloride is sourced from PubChem (CID 120747473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).