[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride

C18H20Cl2N2O — CID 120749127

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride
SMILESCc1ccc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1Cl.Cl
InChIInChI=1S/C18H19ClN2O.ClH/c1-12-7-8-14(9-16(12)19)18(22)21-10-15(17(20)11-21)13-5-3-2-4-6-13;/h2-9,15,17H,10-11,20H2,1H3;1H/t15-,17+;/m0./s1
InChIKeyPCJSXPRQCQINMD-KPVRICSOSA-N
MW351.28 g/mol
LogP3.64
Rot. Bonds2

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride (PubChem CID 120749127) has the molecular formula C18H20Cl2N2O and a molecular weight of 351.28 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride
PubChem CID120749127
Molecular FormulaC18H20Cl2N2O
Molecular Weight351.28 g/mol
Exact Mass350.10
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride
SMILESCc1ccc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1Cl.Cl
InChIInChI=1S/C18H19ClN2O.ClH/c1-12-7-8-14(9-16(12)19)18(22)21-10-15(17(20)11-21)13-5-3-2-4-6-13;/h2-9,15,17H,10-11,20H2,1H3;1H/t15-,17+;/m0./s1
InChIKeyPCJSXPRQCQINMD-KPVRICSOSA-N
XLogP3.64
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120746934
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methyl-4-nitrophenyl)methanone;hydrochloride
CID 120749859
1-[5-(3-amino-4-phenylpyrrolidine-1-carbonyl)-2-methylphenyl]imidazolidin-2-one
CID 156606116
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 120746552
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 120749868
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 120748221
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride
CID 120748171
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride
CID 120749323
5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide
CID 120749760
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone;hydrochloride
CID 120745790
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 120746465
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[methyl(propyl)amino]phenyl]methanone;dihydrochloride
CID 120748231

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride (CID 120749127) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride is Cc1ccc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1Cl.Cl.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride?
The InChIKey is PCJSXPRQCQINMD-KPVRICSOSA-N. The full InChI is InChI=1S/C18H19ClN2O.ClH/c1-12-7-8-14(9-16(12)19)18(22)21-10-15(17(20)11-21)13-5-3-2-4-6-13;/h2-9,15,17H,10-11,20H2,1H3;1H/t15-,17+;/m0./s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride has a molecular weight of 351.28 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride is sourced from PubChem (CID 120749127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).