(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one

C22H21N3O6 — CID 11441631

IUPAC(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C(=O)[C@@H]2CC(c3ccc([N+](=O)[O-])cc3)=NO2)[C@H]1Cc1ccccc1
InChIInChI=1S/C22H21N3O6/c1-22(2)19(12-14-6-4-3-5-7-14)24(21(27)30-22)20(26)18-13-17(23-31-18)15-8-10-16(11-9-15)25(28)29/h3-11,18-19H,12-13H2,1-2H3/t18-,19-/m0/s1
InChIKeyORCFXVGTQOWCAB-OALUTQOASA-N
MW423.43 g/mol
LogP3.46
Rot. Bonds5

About (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 11441631) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
PubChem CID11441631
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Name(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C(=O)[C@@H]2CC(c3ccc([N+](=O)[O-])cc3)=NO2)[C@H]1Cc1ccccc1
InChIInChI=1S/C22H21N3O6/c1-22(2)19(12-14-6-4-3-5-7-14)24(21(27)30-22)20(26)18-13-17(23-31-18)15-8-10-16(11-9-15)25(28)29/h3-11,18-19H,12-13H2,1-2H3/t18-,19-/m0/s1
InChIKeyORCFXVGTQOWCAB-OALUTQOASA-N
XLogP3.46
TPSA111.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-5,5-dimethyl-3-[(5S)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one (CID 11441631) is (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one is CC1(C)OC(=O)N(C(=O)[C@@H]2CC(c3ccc([N+](=O)[O-])cc3)=NO2)[C@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is ORCFXVGTQOWCAB-OALUTQOASA-N. The full InChI is InChI=1S/C22H21N3O6/c1-22(2)19(12-14-6-4-3-5-7-14)24(21(27)30-22)20(26)18-13-17(23-31-18)15-8-10-16(11-9-15)25(28)29/h3-11,18-19H,12-13H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 423.43 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11441631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).