(5S)-4-[(2R)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylic acid

C11H17NO4 — CID 70577651

IUPAC(5S)-4-[(2R)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylic acid
SMILESCCCC[C@@H](C)C1=NC(=O)O[C@]1(C)C(=O)O
InChIInChI=1S/C11H17NO4/c1-4-5-6-7(2)8-11(3,9(13)14)16-10(15)12-8/h7H,4-6H2,1-3H3,(H,13,14)/t7-,11+/m1/s1
InChIKeyGLODNFVMTYSKIL-HQJQHLMTSA-N
MW227.26 g/mol
LogP2.25
Rot. Bonds5

About (5S)-4-[(2R)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylic acid

(5S)-4-[(2R)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylic acid (PubChem CID 70577651) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (5S)-4-[(2R)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name(5S)-4-[(2R)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylic acid
PubChem CID70577651
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(5S)-4-[(2R)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylic acid
SMILESCCCC[C@@H](C)C1=NC(=O)O[C@]1(C)C(=O)O
InChIInChI=1S/C11H17NO4/c1-4-5-6-7(2)8-11(3,9(13)14)16-10(15)12-8/h7H,4-6H2,1-3H3,(H,13,14)/t7-,11+/m1/s1
InChIKeyGLODNFVMTYSKIL-HQJQHLMTSA-N
XLogP2.25
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-4-[(2S)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylic acid
CID 70509909
ethyl 4-[(2R)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylate
CID 70575440

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(2R)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylic acid?
The IUPAC name of (5S)-4-[(2R)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylic acid (CID 70577651) is (5S)-4-[(2R)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for (5S)-4-[(2R)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for (5S)-4-[(2R)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylic acid is CCCC[C@@H](C)C1=NC(=O)O[C@]1(C)C(=O)O.
What is the InChIKey of (5S)-4-[(2R)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylic acid?
The InChIKey is GLODNFVMTYSKIL-HQJQHLMTSA-N. The full InChI is InChI=1S/C11H17NO4/c1-4-5-6-7(2)8-11(3,9(13)14)16-10(15)12-8/h7H,4-6H2,1-3H3,(H,13,14)/t7-,11+/m1/s1.
What are the key properties of (5S)-4-[(2R)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylic acid?
(5S)-4-[(2R)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(2R)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 70577651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).