(2S,3S)-N-butyl-2-(3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide

C16H21FN2O2 — CID 95740531

IUPAC(2S,3S)-N-butyl-2-(3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCCCCNC(=O)[C@H]1CC(=O)N(C)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C16H21FN2O2/c1-3-4-8-18-16(21)13-10-14(20)19(2)15(13)11-6-5-7-12(17)9-11/h5-7,9,13,15H,3-4,8,10H2,1-2H3,(H,18,21)/t13-,15+/m0/s1
InChIKeyXMZCHHLHFXQPCZ-DZGCQCFKSA-N
MW292.35 g/mol
LogP2.26
Rot. Bonds5

About (2S,3S)-N-butyl-2-(3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide

(2S,3S)-N-butyl-2-(3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 95740531) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is (2S,3S)-N-butyl-2-(3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-butyl-2-(3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID95740531
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name(2S,3S)-N-butyl-2-(3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCCCCNC(=O)[C@H]1CC(=O)N(C)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C16H21FN2O2/c1-3-4-8-18-16(21)13-10-14(20)19(2)15(13)11-6-5-7-12(17)9-11/h5-7,9,13,15H,3-4,8,10H2,1-2H3,(H,18,21)/t13-,15+/m0/s1
InChIKeyXMZCHHLHFXQPCZ-DZGCQCFKSA-N
XLogP2.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-N-butyl-3-(3-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide
CID 95739924
2-(3-fluorophenyl)-1-methyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 71689628
(2S,3R)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 95740514
(2S,3S)-N-hexyl-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
CID 97027555
(2R,3S)-2-(3-fluorophenyl)-1-methyl-5-oxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide
CID 95741333
(2R,3R)-2-(3-fluorophenyl)-1-methyl-5-oxo-N-(1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 52898847
(2S,3S)-2-(3-fluorophenyl)-1-methyl-5-oxo-N-(1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 52898848
3-[[2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119177320
3-(3-fluorophenyl)-N-(3-hydroxypropyl)-4-methyl-5-oxomorpholine-2-carboxamide
CID 71689506
(2S,3S)-3-(3-fluorophenyl)-N-(3-hydroxypropyl)-4-methyl-5-oxomorpholine-2-carboxamide
CID 95739961
2-(3-chlorophenyl)-1-methyl-5-oxo-N-(3-piperazin-1-ylpropyl)pyrrolidine-3-carboxamide
CID 119392607
3-N-butyl-1-N-ethyl-4-(3-fluorophenyl)pyrrolidine-1,3-dicarboxamide
CID 71956269

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-butyl-2-(3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-N-butyl-2-(3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide (CID 95740531) is (2S,3S)-N-butyl-2-(3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-butyl-2-(3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-N-butyl-2-(3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide is CCCCNC(=O)[C@H]1CC(=O)N(C)[C@@H]1c1cccc(F)c1.
What is the InChIKey of (2S,3S)-N-butyl-2-(3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XMZCHHLHFXQPCZ-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-3-4-8-18-16(21)13-10-14(20)19(2)15(13)11-6-5-7-12(17)9-11/h5-7,9,13,15H,3-4,8,10H2,1-2H3,(H,18,21)/t13-,15+/m0/s1.
What are the key properties of (2S,3S)-N-butyl-2-(3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide?
(2S,3S)-N-butyl-2-(3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 292.35 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-butyl-2-(3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 95740531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).