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

C21H28N2O4 — CID 10361929

IUPAC(4S)-4-benzyl-5,5-dimethyl-3-[3-(3-methylbutyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
SMILESCC(C)CCC1=NOC(C(=O)N2C(=O)OC(C)(C)[C@@H]2Cc2ccccc2)C1
InChIInChI=1S/C21H28N2O4/c1-14(2)10-11-16-13-17(27-22-16)19(24)23-18(21(3,4)26-20(23)25)12-15-8-6-5-7-9-15/h5-9,14,17-18H,10-13H2,1-4H3/t17?,18-/m0/s1
InChIKeyFISLLXDEHJHHMV-ZVAWYAOSSA-N
MW372.47 g/mol
LogP3.94
Rot. Bonds6

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

(4S)-4-benzyl-5,5-dimethyl-3-[3-(3-methylbutyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 10361929) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is (4S)-4-benzyl-5,5-dimethyl-3-[3-(3-methylbutyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-5,5-dimethyl-3-[3-(3-methylbutyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
PubChem CID10361929
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name(4S)-4-benzyl-5,5-dimethyl-3-[3-(3-methylbutyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
SMILESCC(C)CCC1=NOC(C(=O)N2C(=O)OC(C)(C)[C@@H]2Cc2ccccc2)C1
InChIInChI=1S/C21H28N2O4/c1-14(2)10-11-16-13-17(27-22-16)19(24)23-18(21(3,4)26-20(23)25)12-15-8-6-5-7-9-15/h5-9,14,17-18H,10-13H2,1-4H3/t17?,18-/m0/s1
InChIKeyFISLLXDEHJHHMV-ZVAWYAOSSA-N
XLogP3.94
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S)-4-benzyl-5,5-dimethyl-3-[3-(3-methylbutyl)-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

Related Compounds

(4S)-4-benzyl-3-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-5,5-dimethyl-1,3-oxazolidin-2-one
CID 10019529
(4R)-4-benzyl-3-[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 10201778
(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(3-propan-2-yloxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
CID 139911587
(4S)-4-benzyl-3-[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 11475314
(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
CID 139911629
(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-pentoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
CID 139911573
(4S)-4-benzyl-5,5-dimethyl-3-[(4R)-5-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-1,3-oxazolidin-2-one
CID 101271722
(4S)-4-benzyl-5,5-dimethyl-3-[(4S,5S)-5-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-1,3-oxazolidin-2-one
CID 101225192
(4S)-4-benzyl-5,5-dimethyl-3-[(2S)-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10937055
(4R)-4-benzyl-3-(2-chloroacetyl)-5,5-dimethyl-1,3-oxazolidin-2-one
CID 11594357
(4S)-4-benzyl-3-[(2S)-2-hydroxy-4-phenoxybutanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 102222881
2-(4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)hexyl-phenylmethoxyazanium
CID 22894176

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-5,5-dimethyl-3-[3-(3-methylbutyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-5,5-dimethyl-3-[3-(3-methylbutyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one (CID 10361929) is (4S)-4-benzyl-5,5-dimethyl-3-[3-(3-methylbutyl)-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-[3-(3-methylbutyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-5,5-dimethyl-3-[3-(3-methylbutyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one is CC(C)CCC1=NOC(C(=O)N2C(=O)OC(C)(C)[C@@H]2Cc2ccccc2)C1.
What is the InChIKey of (4S)-4-benzyl-5,5-dimethyl-3-[3-(3-methylbutyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is FISLLXDEHJHHMV-ZVAWYAOSSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-14(2)10-11-16-13-17(27-22-16)19(24)23-18(21(3,4)26-20(23)25)12-15-8-6-5-7-9-15/h5-9,14,17-18H,10-13H2,1-4H3/t17?,18-/m0/s1.
What are the key properties of (4S)-4-benzyl-5,5-dimethyl-3-[3-(3-methylbutyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-5,5-dimethyl-3-[3-(3-methylbutyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 372.47 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-5,5-dimethyl-3-[3-(3-methylbutyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 10361929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).