(2S,3R)-N-butyl-3-(3-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide

C16H21FN2O3 — CID 95739924

IUPAC(2S,3R)-N-butyl-3-(3-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide
SMILESCCCCNC(=O)[C@H]1OCC(=O)N(C)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C16H21FN2O3/c1-3-4-8-18-16(21)15-14(19(2)13(20)10-22-15)11-6-5-7-12(17)9-11/h5-7,9,14-15H,3-4,8,10H2,1-2H3,(H,18,21)/t14-,15+/m1/s1
InChIKeyMLMPOFCRZQROFV-CABCVRRESA-N
MW308.35 g/mol
LogP1.64
Rot. Bonds5

About (2S,3R)-N-butyl-3-(3-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide

(2S,3R)-N-butyl-3-(3-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide (PubChem CID 95739924) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is (2S,3R)-N-butyl-3-(3-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-butyl-3-(3-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide
PubChem CID95739924
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name(2S,3R)-N-butyl-3-(3-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide
SMILESCCCCNC(=O)[C@H]1OCC(=O)N(C)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C16H21FN2O3/c1-3-4-8-18-16(21)15-14(19(2)13(20)10-22-15)11-6-5-7-12(17)9-11/h5-7,9,14-15H,3-4,8,10H2,1-2H3,(H,18,21)/t14-,15+/m1/s1
InChIKeyMLMPOFCRZQROFV-CABCVRRESA-N
XLogP1.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
(2S,3S)-N-(3-ethoxypropyl)-3-(3-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide
CID 95739962
3-(3-fluorophenyl)-N-(3-methoxypropyl)-4-methyl-5-oxomorpholine-2-carboxamide
CID 71689508
(2S,3S)-N-butyl-2-(3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 95740531
(2S,3S)-N-butyl-4-methyl-3-(4-methylphenyl)-5-oxomorpholine-2-carboxamide
CID 97457343
N-[(3-fluorophenyl)methyl]-4-methyl-5-oxo-3-phenylmorpholine-2-carboxamide
CID 56730602
(2S,3S)-N-cyclopentyl-3-(3-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide
CID 95739933
(2R,3R)-N-cyclopentyl-3-(3-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide
CID 95739930
(2R,3R)-3-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-4-methyl-5-oxomorpholine-2-carboxamide
CID 97457503
(2S,3S)-3-(3-fluorophenyl)-4-methyl-N-(1-methylpyrazol-4-yl)-5-oxomorpholine-2-carboxamide
CID 95739882
N-(2,5-dimethylpyrazol-3-yl)-3-(3-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide
CID 71689485

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-butyl-3-(3-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide?
The IUPAC name of (2S,3R)-N-butyl-3-(3-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide (CID 95739924) is (2S,3R)-N-butyl-3-(3-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide.
What is the SMILES notation for (2S,3R)-N-butyl-3-(3-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide?
The canonical SMILES for (2S,3R)-N-butyl-3-(3-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide is CCCCNC(=O)[C@H]1OCC(=O)N(C)[C@@H]1c1cccc(F)c1.
What is the InChIKey of (2S,3R)-N-butyl-3-(3-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide?
The InChIKey is MLMPOFCRZQROFV-CABCVRRESA-N. The full InChI is InChI=1S/C16H21FN2O3/c1-3-4-8-18-16(21)15-14(19(2)13(20)10-22-15)11-6-5-7-12(17)9-11/h5-7,9,14-15H,3-4,8,10H2,1-2H3,(H,18,21)/t14-,15+/m1/s1.
What are the key properties of (2S,3R)-N-butyl-3-(3-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide?
(2S,3R)-N-butyl-3-(3-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide has a molecular weight of 308.35 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-butyl-3-(3-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide is sourced from PubChem (CID 95739924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).