(4S)-4-benzyl-2,4-dimethyl-1,3-oxazol-5-one

C12H13NO2 — CID 10013127

IUPAC(4S)-4-benzyl-2,4-dimethyl-1,3-oxazol-5-one
SMILESCC1=N[C@@](C)(Cc2ccccc2)C(=O)O1
InChIInChI=1S/C12H13NO2/c1-9-13-12(2,11(14)15-9)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3/t12-/m0/s1
InChIKeySGPCDAPPCJLKBY-LBPRGKRZSA-N
MW203.24 g/mol
LogP1.96
Rot. Bonds2

About (4S)-4-benzyl-2,4-dimethyl-1,3-oxazol-5-one

(4S)-4-benzyl-2,4-dimethyl-1,3-oxazol-5-one (PubChem CID 10013127) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is (4S)-4-benzyl-2,4-dimethyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4S)-4-benzyl-2,4-dimethyl-1,3-oxazol-5-one
PubChem CID10013127
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name(4S)-4-benzyl-2,4-dimethyl-1,3-oxazol-5-one
SMILESCC1=N[C@@](C)(Cc2ccccc2)C(=O)O1
InChIInChI=1S/C12H13NO2/c1-9-13-12(2,11(14)15-9)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3/t12-/m0/s1
InChIKeySGPCDAPPCJLKBY-LBPRGKRZSA-N
XLogP1.96
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-benzyl-2-(4-bromophenyl)-4-methyl-1,3-oxazol-5-one
CID 165350179
(1R,2S,5R,8S)-5-benzyl-1,5,11,11-tetramethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one
CID 11652523
4,4-dimethyl-2-phenylmethoxy-1,3-oxazol-5-one
CID 57435374
(3S,6R)-3-benzyl-6-(methoxymethyl)-3-methyl-5-phenyl-6-prop-2-enyl-1,4-oxazin-2-one
CID 102031965
(3R)-3-benzyl-3-methyloxolan-2-one
CID 10261923
4-benzyl-3-methyl-4-(2-methylprop-2-enyl)-1,2-oxazol-5-one
CID 102346983
3,3-dibenzyl-5-ethylsulfanyl-4-methylfuran-2-one
CID 10521003
4-benzyl-2-phenyl-4-(2-trimethylsilylethynyl)-1,3-oxazol-5-one
CID 102232575
1-benzyl-3-methyl-2,4-dioxabicyclo[1.1.0]butane
CID 141419517
4,4-dibenzyl-1,3-oxazolidine-2,5-dione
CID 54213931
4-benzyl-4-(iodomethyl)-2-phenyl-1,3-oxazol-5-one
CID 11784124
4-(2-fluoroprop-2-enyl)-4-methyl-2-phenyl-1,3-oxazol-5-one
CID 101412232

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-2,4-dimethyl-1,3-oxazol-5-one?
The IUPAC name of (4S)-4-benzyl-2,4-dimethyl-1,3-oxazol-5-one (CID 10013127) is (4S)-4-benzyl-2,4-dimethyl-1,3-oxazol-5-one.
What is the SMILES notation for (4S)-4-benzyl-2,4-dimethyl-1,3-oxazol-5-one?
The canonical SMILES for (4S)-4-benzyl-2,4-dimethyl-1,3-oxazol-5-one is CC1=N[C@@](C)(Cc2ccccc2)C(=O)O1.
What is the InChIKey of (4S)-4-benzyl-2,4-dimethyl-1,3-oxazol-5-one?
The InChIKey is SGPCDAPPCJLKBY-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H13NO2/c1-9-13-12(2,11(14)15-9)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3/t12-/m0/s1.
What are the key properties of (4S)-4-benzyl-2,4-dimethyl-1,3-oxazol-5-one?
(4S)-4-benzyl-2,4-dimethyl-1,3-oxazol-5-one has a molecular weight of 203.24 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-2,4-dimethyl-1,3-oxazol-5-one is sourced from PubChem (CID 10013127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).