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

C17H24N2O3 — CID 97457343

IUPAC(2S,3S)-N-butyl-4-methyl-3-(4-methylphenyl)-5-oxomorpholine-2-carboxamide
SMILESCCCCNC(=O)[C@H]1OCC(=O)N(C)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C17H24N2O3/c1-4-5-10-18-17(21)16-15(19(3)14(20)11-22-16)13-8-6-12(2)7-9-13/h6-9,15-16H,4-5,10-11H2,1-3H3,(H,18,21)/t15-,16-/m0/s1
InChIKeyQIINWIFLQMBCSC-HOTGVXAUSA-N
MW304.39 g/mol
LogP1.81
Rot. Bonds5

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

(2S,3S)-N-butyl-4-methyl-3-(4-methylphenyl)-5-oxomorpholine-2-carboxamide (PubChem CID 97457343) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is (2S,3S)-N-butyl-4-methyl-3-(4-methylphenyl)-5-oxomorpholine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-butyl-4-methyl-3-(4-methylphenyl)-5-oxomorpholine-2-carboxamide
PubChem CID97457343
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name(2S,3S)-N-butyl-4-methyl-3-(4-methylphenyl)-5-oxomorpholine-2-carboxamide
SMILESCCCCNC(=O)[C@H]1OCC(=O)N(C)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C17H24N2O3/c1-4-5-10-18-17(21)16-15(19(3)14(20)11-22-16)13-8-6-12(2)7-9-13/h6-9,15-16H,4-5,10-11H2,1-3H3,(H,18,21)/t15-,16-/m0/s1
InChIKeyQIINWIFLQMBCSC-HOTGVXAUSA-N
XLogP1.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3S)-N-butyl-4-methyl-3-(4-methylphenyl)-5-oxomorpholine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-butyl-4-methyl-3-(4-methylphenyl)-5-oxomorpholine-2-carboxamide?
The IUPAC name of (2S,3S)-N-butyl-4-methyl-3-(4-methylphenyl)-5-oxomorpholine-2-carboxamide (CID 97457343) is (2S,3S)-N-butyl-4-methyl-3-(4-methylphenyl)-5-oxomorpholine-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-butyl-4-methyl-3-(4-methylphenyl)-5-oxomorpholine-2-carboxamide?
The canonical SMILES for (2S,3S)-N-butyl-4-methyl-3-(4-methylphenyl)-5-oxomorpholine-2-carboxamide is CCCCNC(=O)[C@H]1OCC(=O)N(C)[C@H]1c1ccc(C)cc1.
What is the InChIKey of (2S,3S)-N-butyl-4-methyl-3-(4-methylphenyl)-5-oxomorpholine-2-carboxamide?
The InChIKey is QIINWIFLQMBCSC-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-4-5-10-18-17(21)16-15(19(3)14(20)11-22-16)13-8-6-12(2)7-9-13/h6-9,15-16H,4-5,10-11H2,1-3H3,(H,18,21)/t15-,16-/m0/s1.
What are the key properties of (2S,3S)-N-butyl-4-methyl-3-(4-methylphenyl)-5-oxomorpholine-2-carboxamide?
(2S,3S)-N-butyl-4-methyl-3-(4-methylphenyl)-5-oxomorpholine-2-carboxamide has a molecular weight of 304.39 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-butyl-4-methyl-3-(4-methylphenyl)-5-oxomorpholine-2-carboxamide is sourced from PubChem (CID 97457343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).