1-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide;hydrochloride

C16H22ClN3O2 — CID 120750065

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide;hydrochloride
SMILESCNC(=O)C1(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)CC1.Cl
InChIInChI=1S/C16H21N3O2.ClH/c1-18-14(20)16(7-8-16)15(21)19-9-12(13(17)10-19)11-5-3-2-4-6-11;/h2-6,12-13H,7-10,17H2,1H3,(H,18,20);1H/t12-,13+;/m0./s1
InChIKeyANUCUPSZOKYJDI-JHEYCYPBSA-N
MW323.82 g/mol
LogP0.89
Rot. Bonds3

About 1-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide;hydrochloride

1-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide;hydrochloride (PubChem CID 120750065) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide;hydrochloride
PubChem CID120750065
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide;hydrochloride
SMILESCNC(=O)C1(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)CC1.Cl
InChIInChI=1S/C16H21N3O2.ClH/c1-18-14(20)16(7-8-16)15(21)19-9-12(13(17)10-19)11-5-3-2-4-6-11;/h2-6,12-13H,7-10,17H2,1H3,(H,18,20);1H/t12-,13+;/m0./s1
InChIKeyANUCUPSZOKYJDI-JHEYCYPBSA-N
XLogP0.89
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-ethylcyclopropyl)methanone
CID 120748870
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone;hydrochloride
CID 120748607
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methyl-3,4-dihydro-1H-naphthalen-2-yl)methanone;hydrochloride
CID 120747239
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-methylphenyl)oxan-4-yl]methanone;hydrochloride
CID 120747893
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]-2,2-dimethylpropan-1-one
CID 120746591
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-ethylbutan-1-one;hydrochloride
CID 120749321
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 120746552
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120746934
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-chlorophenyl)oxan-4-yl]methanone
CID 120746793
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride
CID 120749541

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide;hydrochloride?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide;hydrochloride (CID 120750065) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide;hydrochloride.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide;hydrochloride?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide;hydrochloride is CNC(=O)C1(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)CC1.Cl.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide;hydrochloride?
The InChIKey is ANUCUPSZOKYJDI-JHEYCYPBSA-N. The full InChI is InChI=1S/C16H21N3O2.ClH/c1-18-14(20)16(7-8-16)15(21)19-9-12(13(17)10-19)11-5-3-2-4-6-11;/h2-6,12-13H,7-10,17H2,1H3,(H,18,20);1H/t12-,13+;/m0./s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide;hydrochloride?
1-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide;hydrochloride has a molecular weight of 323.82 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide;hydrochloride is sourced from PubChem (CID 120750065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).