4-benzyl-3-[5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one

C18H24N2O5 — CID 175247262

IUPAC4-benzyl-3-[5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one
SMILESCC(C)CC(CC(=O)N1C(=O)OCC1Cc1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C18H24N2O5/c1-13(2)8-15(11-19(23)24)10-17(21)20-16(12-25-18(20)22)9-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3
InChIKeyJCRJVGHTFVJLMO-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.91
Rot. Bonds8

About 4-benzyl-3-[5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one

4-benzyl-3-[5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one (PubChem CID 175247262) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-benzyl-3-[5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-benzyl-3-[5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one
PubChem CID175247262
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name4-benzyl-3-[5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one
SMILESCC(C)CC(CC(=O)N1C(=O)OCC1Cc1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C18H24N2O5/c1-13(2)8-15(11-19(23)24)10-17(21)20-16(12-25-18(20)22)9-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3
InChIKeyJCRJVGHTFVJLMO-UHFFFAOYSA-N
XLogP2.91
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-benzyl-3-[5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one with MolForge

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

Launch Full Analysis

Related Compounds

(4R)-4-benzyl-3-(4-methyl-3-phenylpentanoyl)-1,3-oxazolidin-2-one
CID 100948287
(4S)-4-benzyl-3-[(3S)-3-(3-methoxyphenyl)-4-nitrobutanoyl]-1,3-oxazolidin-2-one
CID 57065946
(4R)-4-benzyl-3-(3-pentyloctanoyl)-1,3-oxazolidin-2-one
CID 177137787
1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-(2-methylpropyl)butane-1,3-dione
CID 22894172
(4R)-4-benzyl-3-(2-propan-2-yloxyacetyl)-1,3-oxazolidin-2-one
CID 90130755
(4S)-4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 11130206
4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 15597771
(4R)-4-(3,5-dimethoxyphenyl)-3-[(3S)-5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one
CID 172684709
benzyl (3S)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-oxo-3-propan-2-ylpentanoate
CID 10764752
1,6-bis[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,6-dione
CID 92642348
(4S)-4-benzyl-3-[(3R)-3-diphenylphosphanyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 11477431
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-benzyl-3-[5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one (CID 175247262) is 4-benzyl-3-[5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-benzyl-3-[5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-benzyl-3-[5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one is CC(C)CC(CC(=O)N1C(=O)OCC1Cc1ccccc1)C[N+](=O)[O-].
What is the InChIKey of 4-benzyl-3-[5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one?
The InChIKey is JCRJVGHTFVJLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-13(2)8-15(11-19(23)24)10-17(21)20-16(12-25-18(20)22)9-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3.
What are the key properties of 4-benzyl-3-[5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one?
4-benzyl-3-[5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one has a molecular weight of 348.40 g/mol, XLogP of 2.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 175247262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).