(4S)-4-benzyl-3-(3,3-dimethylbutanoyl)-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2R)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;methane

C52H75N3O9 — CID 157354684

IUPAC(4S)-4-benzyl-3-(3,3-dimethylbutanoyl)-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2R)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;methane
SMILESC.C.CC(C)(C)CC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.C[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)C(C)(C)C.C[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/2C17H23NO3.C16H21NO3.2CH4/c2*1-12(17(2,3)4)15(19)18-14(11-21-16(18)20)10-13-8-6-5-7-9-13;1-16(2,3)10-14(18)17-13(11-20-15(17)19)9-12-7-5-4-6-8-12;;/h2*5-9,12,14H,10-11H2,1-4H3;4-8,13H,9-11H2,1-3H3;2*1H4/t12-,14+;12-,14-;13-;;/m100../s1
InChIKeyBHYDQPYPUQOURE-HWSXTFPPSA-N
MW886.18 g/mol
LogP10.80
Rot. Bonds9

About (4S)-4-benzyl-3-(3,3-dimethylbutanoyl)-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2R)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;methane

(4S)-4-benzyl-3-(3,3-dimethylbutanoyl)-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2R)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;methane (PubChem CID 157354684) has the molecular formula C52H75N3O9 and a molecular weight of 886.18 g/mol. Its IUPAC name is (4S)-4-benzyl-3-(3,3-dimethylbutanoyl)-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2R)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;methane.

Molecular Properties

Compound Name(4S)-4-benzyl-3-(3,3-dimethylbutanoyl)-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2R)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;methane
PubChem CID157354684
Molecular FormulaC52H75N3O9
Molecular Weight886.18 g/mol
Exact Mass885.55
IUPAC Name(4S)-4-benzyl-3-(3,3-dimethylbutanoyl)-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2R)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;methane
SMILESC.C.CC(C)(C)CC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.C[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)C(C)(C)C.C[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/2C17H23NO3.C16H21NO3.2CH4/c2*1-12(17(2,3)4)15(19)18-14(11-21-16(18)20)10-13-8-6-5-7-9-13;1-16(2,3)10-14(18)17-13(11-20-15(17)19)9-12-7-5-4-6-8-12;;/h2*5-9,12,14H,10-11H2,1-4H3;4-8,13H,9-11H2,1-3H3;2*1H4/t12-,14+;12-,14-;13-;;/m100../s1
InChIKeyBHYDQPYPUQOURE-HWSXTFPPSA-N
XLogP10.80
TPSA139.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.18
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (4S)-4-benzyl-3-(3,3-dimethylbutanoyl)-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2R)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;methane 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-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118941522
4-benzyl-3-(3-hydroxy-3-phenylbutanoyl)-1,3-oxazolidin-2-one
CID 118938439
ethyl (3S)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,2-difluoro-3-methyl-4-oxobutanoate
CID 11024666
(4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 14604024
(4R)-4-benzyl-3-[(2S)-2-benzyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 10545886
4-benzyl-3-[(2S)-2-ethyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 175760920
(4R)-4-benzyl-3-(2-propan-2-yloxyacetyl)-1,3-oxazolidin-2-one
CID 90130755
(4S)-4-benzyl-3-(2-ethyl-3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 155316900
(4R)-4-benzyl-3-[(2S)-3-fluoro-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 129274259
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylbutane-1,3-dione
CID 102120797
(4R)-4-benzyl-3-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylbutanoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(2S)-3-hydroxy-2,3-dimethylbutanoyl]-1,3-oxazolidin-2-one;methane
CID 161180827
(4R)-4-benzyl-3-(4-methyl-3-phenylpentanoyl)-1,3-oxazolidin-2-one
CID 100948287

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-(3,3-dimethylbutanoyl)-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2R)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;methane?
The IUPAC name of (4S)-4-benzyl-3-(3,3-dimethylbutanoyl)-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2R)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;methane (CID 157354684) is (4S)-4-benzyl-3-(3,3-dimethylbutanoyl)-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2R)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;methane.
What is the SMILES notation for (4S)-4-benzyl-3-(3,3-dimethylbutanoyl)-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2R)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;methane?
The canonical SMILES for (4S)-4-benzyl-3-(3,3-dimethylbutanoyl)-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2R)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;methane is C.C.CC(C)(C)CC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.C[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)C(C)(C)C.C[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)C(C)(C)C.
What is the InChIKey of (4S)-4-benzyl-3-(3,3-dimethylbutanoyl)-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2R)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;methane?
The InChIKey is BHYDQPYPUQOURE-HWSXTFPPSA-N. The full InChI is InChI=1S/2C17H23NO3.C16H21NO3.2CH4/c2*1-12(17(2,3)4)15(19)18-14(11-21-16(18)20)10-13-8-6-5-7-9-13;1-16(2,3)10-14(18)17-13(11-20-15(17)19)9-12-7-5-4-6-8-12;;/h2*5-9,12,14H,10-11H2,1-4H3;4-8,13H,9-11H2,1-3H3;2*1H4/t12-,14+;12-,14-;13-;;/m100../s1.
What are the key properties of (4S)-4-benzyl-3-(3,3-dimethylbutanoyl)-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2R)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;methane?
(4S)-4-benzyl-3-(3,3-dimethylbutanoyl)-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2R)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;methane has a molecular weight of 886.18 g/mol, XLogP of 10.80, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-(3,3-dimethylbutanoyl)-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2R)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;methane is sourced from PubChem (CID 157354684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).