1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[benzyl(methyl)amino]ethanone

C20H25N3O — CID 120749378

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[benzyl(methyl)amino]ethanone
SMILESCN(CC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1)Cc1ccccc1
InChIInChI=1S/C20H25N3O/c1-22(12-16-8-4-2-5-9-16)15-20(24)23-13-18(19(21)14-23)17-10-6-3-7-11-17/h2-11,18-19H,12-15,21H2,1H3/t18-,19+/m0/s1
InChIKeyQFUOPIRZZZCWAP-RBUKOAKNSA-N
MW323.44 g/mol
LogP2.07
Rot. Bonds5

About 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[benzyl(methyl)amino]ethanone

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[benzyl(methyl)amino]ethanone (PubChem CID 120749378) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[benzyl(methyl)amino]ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[benzyl(methyl)amino]ethanone
PubChem CID120749378
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[benzyl(methyl)amino]ethanone
SMILESCN(CC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1)Cc1ccccc1
InChIInChI=1S/C20H25N3O/c1-22(12-16-8-4-2-5-9-16)15-20(24)23-13-18(19(21)14-23)17-10-6-3-7-11-17/h2-11,18-19H,12-15,21H2,1H3/t18-,19+/m0/s1
InChIKeyQFUOPIRZZZCWAP-RBUKOAKNSA-N
XLogP2.07
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[methyl(propyl)amino]ethanone
CID 120742297
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-fluorophenyl)ethanone;hydrochloride
CID 120749905
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride
CID 120747325
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120749124
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(diethylamino)ethanone;dihydrochloride
CID 120742298
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]-3-methoxypropan-1-one;hydrochloride
CID 120749123
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3,3-dimethylpentan-1-one
CID 120749498
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-phenylethoxy)ethanone;hydrochloride
CID 120746836
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-benzyl-N-methylpropanamide;hydrochloride
CID 120760688
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 120748674

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[benzyl(methyl)amino]ethanone?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[benzyl(methyl)amino]ethanone (CID 120749378) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[benzyl(methyl)amino]ethanone.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[benzyl(methyl)amino]ethanone?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[benzyl(methyl)amino]ethanone is CN(CC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1)Cc1ccccc1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[benzyl(methyl)amino]ethanone?
The InChIKey is QFUOPIRZZZCWAP-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H25N3O/c1-22(12-16-8-4-2-5-9-16)15-20(24)23-13-18(19(21)14-23)17-10-6-3-7-11-17/h2-11,18-19H,12-15,21H2,1H3/t18-,19+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[benzyl(methyl)amino]ethanone?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[benzyl(methyl)amino]ethanone has a molecular weight of 323.44 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[benzyl(methyl)amino]ethanone is sourced from PubChem (CID 120749378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).