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

C20H23FN2O — CID 120746779

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one
SMILESCC(C)(C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1)c1ccc(F)cc1
InChIInChI=1S/C20H23FN2O/c1-20(2,15-8-10-16(21)11-9-15)19(24)23-12-17(18(22)13-23)14-6-4-3-5-7-14/h3-11,17-18H,12-13,22H2,1-2H3/t17-,18+/m0/s1
InChIKeyUKBZLDNYJWYQFG-ZWKOTPCHSA-N
MW326.42 g/mol
LogP3.06
Rot. Bonds3

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

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one (PubChem CID 120746779) has the molecular formula C20H23FN2O and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one
PubChem CID120746779
Molecular FormulaC20H23FN2O
Molecular Weight326.42 g/mol
Exact Mass326.18
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one
SMILESCC(C)(C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1)c1ccc(F)cc1
InChIInChI=1S/C20H23FN2O/c1-20(2,15-8-10-16(21)11-9-15)19(24)23-12-17(18(22)13-23)14-6-4-3-5-7-14/h3-11,17-18H,12-13,22H2,1-2H3/t17-,18+/m0/s1
InChIKeyUKBZLDNYJWYQFG-ZWKOTPCHSA-N
XLogP3.06
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one
CID 120742433
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 120746591
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenyl)-2-methylpropan-1-one;hydrochloride
CID 120744549
1-(3-aminoazetidin-1-yl)-2-methyl-2-phenylpropan-1-one
CID 63753817
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
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one;hydrochloride
CID 120742384
1-[2-(4-aminophenyl)-2-methylpropanoyl]azetidine-3-carboxylic acid
CID 80556175
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenyl)-2-methylpropan-1-one
CID 120814958
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 120749062
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-phenylpropan-1-one;hydrochloride
CID 120659330

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one (CID 120746779) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one is CC(C)(C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1)c1ccc(F)cc1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one?
The InChIKey is UKBZLDNYJWYQFG-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H23FN2O/c1-20(2,15-8-10-16(21)11-9-15)19(24)23-12-17(18(22)13-23)14-6-4-3-5-7-14/h3-11,17-18H,12-13,22H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one has a molecular weight of 326.42 g/mol, XLogP of 3.06, 3 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-(4-fluorophenyl)-2-methylpropan-1-one is sourced from PubChem (CID 120746779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).