(4S)-4-benzyl-3-[(3S)-3-(3-methoxyphenyl)-4-nitrobutanoyl]-1,3-oxazolidin-2-one

C21H22N2O6 — CID 57065946

IUPAC(4S)-4-benzyl-3-[(3S)-3-(3-methoxyphenyl)-4-nitrobutanoyl]-1,3-oxazolidin-2-one
SMILESCOc1cccc(C(CC(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)C[N+](=O)[O-])c1
InChIInChI=1S/C21H22N2O6/c1-28-19-9-5-8-16(11-19)17(13-22(26)27)12-20(24)23-18(14-29-21(23)25)10-15-6-3-2-4-7-15/h2-9,11,17-18H,10,12-14H2,1H3/t17?,18-/m0/s1
InChIKeyOBQMIUCGAZKWHW-ZVAWYAOSSA-N
MW398.42 g/mol
LogP3.04
Rot. Bonds8

About (4S)-4-benzyl-3-[(3S)-3-(3-methoxyphenyl)-4-nitrobutanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(3S)-3-(3-methoxyphenyl)-4-nitrobutanoyl]-1,3-oxazolidin-2-one (PubChem CID 57065946) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(3S)-3-(3-methoxyphenyl)-4-nitrobutanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(3S)-3-(3-methoxyphenyl)-4-nitrobutanoyl]-1,3-oxazolidin-2-one
PubChem CID57065946
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name(4S)-4-benzyl-3-[(3S)-3-(3-methoxyphenyl)-4-nitrobutanoyl]-1,3-oxazolidin-2-one
SMILESCOc1cccc(C(CC(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)C[N+](=O)[O-])c1
InChIInChI=1S/C21H22N2O6/c1-28-19-9-5-8-16(11-19)17(13-22(26)27)12-20(24)23-18(14-29-21(23)25)10-15-6-3-2-4-7-15/h2-9,11,17-18H,10,12-14H2,1H3/t17?,18-/m0/s1
InChIKeyOBQMIUCGAZKWHW-ZVAWYAOSSA-N
XLogP3.04
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-4-benzyl-3-[(3S)-3-(3-methoxyphenyl)-4-nitrobutanoyl]-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

4-benzyl-3-[5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one
CID 175247262
(4R)-4-benzyl-3-(4-methyl-3-phenylpentanoyl)-1,3-oxazolidin-2-one
CID 100948287
(4S)-4-benzyl-3-[(3R)-3-diphenylphosphanyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 11477431
tert-butyl (3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[(3-methoxyphenyl)methyl]-4-oxobutanoate
CID 51355179
(4R)-3-[(3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134985435
(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
N-[(1S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide
CID 12000517
benzyl (3S)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-oxo-3-propan-2-ylpentanoate
CID 10764752
(4R)-3-[3-(3-methoxyphenyl)pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 15314141
1,6-bis[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,6-dione
CID 92642348

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(3S)-3-(3-methoxyphenyl)-4-nitrobutanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(3S)-3-(3-methoxyphenyl)-4-nitrobutanoyl]-1,3-oxazolidin-2-one (CID 57065946) is (4S)-4-benzyl-3-[(3S)-3-(3-methoxyphenyl)-4-nitrobutanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(3S)-3-(3-methoxyphenyl)-4-nitrobutanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(3S)-3-(3-methoxyphenyl)-4-nitrobutanoyl]-1,3-oxazolidin-2-one is COc1cccc(C(CC(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)C[N+](=O)[O-])c1.
What is the InChIKey of (4S)-4-benzyl-3-[(3S)-3-(3-methoxyphenyl)-4-nitrobutanoyl]-1,3-oxazolidin-2-one?
The InChIKey is OBQMIUCGAZKWHW-ZVAWYAOSSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-28-19-9-5-8-16(11-19)17(13-22(26)27)12-20(24)23-18(14-29-21(23)25)10-15-6-3-2-4-7-15/h2-9,11,17-18H,10,12-14H2,1H3/t17?,18-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(3S)-3-(3-methoxyphenyl)-4-nitrobutanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(3S)-3-(3-methoxyphenyl)-4-nitrobutanoyl]-1,3-oxazolidin-2-one has a molecular weight of 398.42 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(3S)-3-(3-methoxyphenyl)-4-nitrobutanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 57065946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).