1-[3-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one

C18H24FN3O2 — CID 96513226

IUPAC1-[3-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one
SMILESC[C@H]1CN(C(=O)c2cc(N3CCCC3=O)ccc2F)C[C@@H]1N(C)C
InChIInChI=1S/C18H24FN3O2/c1-12-10-21(11-16(12)20(2)3)18(24)14-9-13(6-7-15(14)19)22-8-4-5-17(22)23/h6-7,9,12,16H,4-5,8,10-11H2,1-3H3/t12-,16-/m0/s1
InChIKeyPCELKNWDPSFLOX-LRDDRELGSA-N
MW333.41 g/mol
LogP1.97
Rot. Bonds3

About 1-[3-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one

1-[3-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one (PubChem CID 96513226) has the molecular formula C18H24FN3O2 and a molecular weight of 333.41 g/mol. Its IUPAC name is 1-[3-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one
PubChem CID96513226
Molecular FormulaC18H24FN3O2
Molecular Weight333.41 g/mol
Exact Mass333.19
IUPAC Name1-[3-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one
SMILESC[C@H]1CN(C(=O)c2cc(N3CCCC3=O)ccc2F)C[C@@H]1N(C)C
InChIInChI=1S/C18H24FN3O2/c1-12-10-21(11-16(12)20(2)3)18(24)14-9-13(6-7-15(14)19)22-8-4-5-17(22)23/h6-7,9,12,16H,4-5,8,10-11H2,1-3H3/t12-,16-/m0/s1
InChIKeyPCELKNWDPSFLOX-LRDDRELGSA-N
XLogP1.97
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[3-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[3-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one
CID 124590598
1-[4-fluoro-3-[4-(2-methylbutan-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 138005284
1-[3-[(2S,4R)-4-amino-2-methylpiperidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one
CID 124694483
(4-bromo-2-fluorophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 79026053
(4-chloro-2-hydroxyphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 79026063
(2-bromo-5-fluorophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 79026052
(3S)-4-[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]morpholine-3-carboxylic acid
CID 125152657
(5-amino-2-fluorophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79188191
5-[[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222562
1-[4-fluoro-3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one
CID 136527734
[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[3-fluoro-2-(methylamino)phenyl]methanone
CID 81475543
(3S,4S)-4-methyl-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120953582

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one (CID 96513226) is 1-[3-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one is C[C@H]1CN(C(=O)c2cc(N3CCCC3=O)ccc2F)C[C@@H]1N(C)C.
What is the InChIKey of 1-[3-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one?
The InChIKey is PCELKNWDPSFLOX-LRDDRELGSA-N. The full InChI is InChI=1S/C18H24FN3O2/c1-12-10-21(11-16(12)20(2)3)18(24)14-9-13(6-7-15(14)19)22-8-4-5-17(22)23/h6-7,9,12,16H,4-5,8,10-11H2,1-3H3/t12-,16-/m0/s1.
What are the key properties of 1-[3-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one?
1-[3-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one has a molecular weight of 333.41 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one is sourced from PubChem (CID 96513226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).