1-[(3S,4R)-3-amino-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone

C20H24FN3O — CID 146092639

IUPAC1-[(3S,4R)-3-amino-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone
SMILESCN(C)C(C(=O)N1C[C@@H](N)[C@H](c2cccc(F)c2)C1)c1ccccc1
InChIInChI=1S/C20H24FN3O/c1-23(2)19(14-7-4-3-5-8-14)20(25)24-12-17(18(22)13-24)15-9-6-10-16(21)11-15/h3-11,17-19H,12-13,22H2,1-2H3/t17-,18+,19?/m0/s1
InChIKeyKRNIPVXESXYAMV-PAMZHZACSA-N
MW341.43 g/mol
LogP2.38
Rot. Bonds4

About 1-[(3S,4R)-3-amino-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone

1-[(3S,4R)-3-amino-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone (PubChem CID 146092639) has the molecular formula C20H24FN3O and a molecular weight of 341.43 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone
PubChem CID146092639
Molecular FormulaC20H24FN3O
Molecular Weight341.43 g/mol
Exact Mass341.19
IUPAC Name1-[(3S,4R)-3-amino-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone
SMILESCN(C)C(C(=O)N1C[C@@H](N)[C@H](c2cccc(F)c2)C1)c1ccccc1
InChIInChI=1S/C20H24FN3O/c1-23(2)19(14-7-4-3-5-8-14)20(25)24-12-17(18(22)13-24)15-9-6-10-16(21)11-15/h3-11,17-19H,12-13,22H2,1-2H3/t17-,18+,19?/m0/s1
InChIKeyKRNIPVXESXYAMV-PAMZHZACSA-N
XLogP2.38
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one
CID 120746945
2-(dimethylamino)-N-[2-(3-fluorophenyl)cyclopropyl]-2-phenylacetamide
CID 71883326
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]-2,3-dimethylbutan-1-one
CID 120746721
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[ethyl(methyl)amino]-2-phenylethanone
CID 120742291
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylsulfanyl-2-phenylethanone;hydrochloride
CID 120748335
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone;hydrochloride
CID 120749905
(3S,4R)-4-(3-fluorophenyl)-1-methylpyrrolidin-3-amine
CID 96623121
(2R)-2-(dimethylamino)-2-(3-fluorophenyl)-1-thiomorpholin-4-ylethanone
CID 97199367
1-(4,4-difluoropiperidin-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone
CID 72898908
tert-butyl (3R,4R)-3-amino-4-[3-(difluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 86337986
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride
CID 120749321

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone?
The IUPAC name of 1-[(3S,4R)-3-amino-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone (CID 146092639) is 1-[(3S,4R)-3-amino-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone is CN(C)C(C(=O)N1C[C@@H](N)[C@H](c2cccc(F)c2)C1)c1ccccc1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone?
The InChIKey is KRNIPVXESXYAMV-PAMZHZACSA-N. The full InChI is InChI=1S/C20H24FN3O/c1-23(2)19(14-7-4-3-5-8-14)20(25)24-12-17(18(22)13-24)15-9-6-10-16(21)11-15/h3-11,17-19H,12-13,22H2,1-2H3/t17-,18+,19?/m0/s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone?
1-[(3S,4R)-3-amino-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone has a molecular weight of 341.43 g/mol, XLogP of 2.38, 4 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-(3-fluorophenyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone is sourced from PubChem (CID 146092639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).