1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one

C15H22N2O — CID 120746591

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C15H22N2O/c1-15(2,3)14(18)17-9-12(13(16)10-17)11-7-5-4-6-8-11/h4-8,12-13H,9-10,16H2,1-3H3/t12-,13+/m0/s1
InChIKeyKHNJHPWJJJUAFT-QWHCGFSZSA-N
MW246.35 g/mol
LogP1.99
Rot. Bonds1

About 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 120746591) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID120746591
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C15H22N2O/c1-15(2,3)14(18)17-9-12(13(16)10-17)11-7-5-4-6-8-11/h4-8,12-13H,9-10,16H2,1-3H3/t12-,13+/m0/s1
InChIKeyKHNJHPWJJJUAFT-QWHCGFSZSA-N
XLogP1.99
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one
CID 120746779
1-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-phenylurea;hydrochloride
CID 120747225
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]-2,3-dimethylbutan-1-one
CID 120746721
N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide;hydrochloride
CID 120748609
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]-(2-methylsulfonylphenyl)methanone
CID 120747550
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylsulfanyl-2-phenylethanone;hydrochloride
CID 120748335
1-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 120741957
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-tert-butyl-1-phenylpyrazol-4-yl)methanone
CID 120749954

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one (CID 120746591) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is KHNJHPWJJJUAFT-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H22N2O/c1-15(2,3)14(18)17-9-12(13(16)10-17)11-7-5-4-6-8-11/h4-8,12-13H,9-10,16H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 246.35 g/mol, XLogP of 1.99, 1 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]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 120746591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).