(4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(1H-pyrrol-2-ylmethylamino)pyrrolidin-2-one

C16H18FN3O — CID 100681297

IUPAC(4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(1H-pyrrol-2-ylmethylamino)pyrrolidin-2-one
SMILESCN1C(=O)C[C@H](NCc2ccc[nH]2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O/c1-20-15(21)9-14(19-10-13-3-2-8-18-13)16(20)11-4-6-12(17)7-5-11/h2-8,14,16,18-19H,9-10H2,1H3/t14-,16-/m0/s1
InChIKeyWMUOWNQQHYBKFM-HOCLYGCPSA-N
MW287.34 g/mol
LogP2.22
Rot. Bonds4

About (4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(1H-pyrrol-2-ylmethylamino)pyrrolidin-2-one

(4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(1H-pyrrol-2-ylmethylamino)pyrrolidin-2-one (PubChem CID 100681297) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is (4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(1H-pyrrol-2-ylmethylamino)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(1H-pyrrol-2-ylmethylamino)pyrrolidin-2-one
PubChem CID100681297
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name(4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(1H-pyrrol-2-ylmethylamino)pyrrolidin-2-one
SMILESCN1C(=O)C[C@H](NCc2ccc[nH]2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O/c1-20-15(21)9-14(19-10-13-3-2-8-18-13)16(20)11-4-6-12(17)7-5-11/h2-8,14,16,18-19H,9-10H2,1H3/t14-,16-/m0/s1
InChIKeyWMUOWNQQHYBKFM-HOCLYGCPSA-N
XLogP2.22
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide
CID 1489242
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 23646451
(Z)-3-((1H-pyrrol-2-yl)methylene)indolin-2-one
CID 5908088
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 23647130
2-(pyridin-4-yl)-1H,4H,5H,6H-pyrrolo[2,3-c]pyrrol-4-one
CID 24771196
3-(cyclopentylamino)-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanamide
CID 156632963
N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]-3-pyrrolidin-1-ylpropanamide
CID 156632976
N-methyl-N-(2-phenylethyl)-1H-pyrrole-2-carboxamide
CID 16110287
N-methyl-N-(3-phenylpropyl)-1H-pyrrole-2-carboxamide
CID 16110289
N-methyl-N-(4-phenylbutyl)-1H-pyrrole-2-carboxamide
CID 16110291
N-methyl-N-(1-phenylethyl)-1H-pyrrole-2-carboxamide
CID 16110296
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-[4-(pyridin-3-yl)phenyl]propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895787

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(1H-pyrrol-2-ylmethylamino)pyrrolidin-2-one?
The IUPAC name of (4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(1H-pyrrol-2-ylmethylamino)pyrrolidin-2-one (CID 100681297) is (4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(1H-pyrrol-2-ylmethylamino)pyrrolidin-2-one.
What is the SMILES notation for (4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(1H-pyrrol-2-ylmethylamino)pyrrolidin-2-one?
The canonical SMILES for (4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(1H-pyrrol-2-ylmethylamino)pyrrolidin-2-one is CN1C(=O)C[C@H](NCc2ccc[nH]2)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(1H-pyrrol-2-ylmethylamino)pyrrolidin-2-one?
The InChIKey is WMUOWNQQHYBKFM-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H18FN3O/c1-20-15(21)9-14(19-10-13-3-2-8-18-13)16(20)11-4-6-12(17)7-5-11/h2-8,14,16,18-19H,9-10H2,1H3/t14-,16-/m0/s1.
What are the key properties of (4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(1H-pyrrol-2-ylmethylamino)pyrrolidin-2-one?
(4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(1H-pyrrol-2-ylmethylamino)pyrrolidin-2-one has a molecular weight of 287.34 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(1H-pyrrol-2-ylmethylamino)pyrrolidin-2-one is sourced from PubChem (CID 100681297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).