ethyl 4-[(2R)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylate

C13H21NO4 — CID 70575440

IUPACethyl 4-[(2R)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylate
SMILESCCCC[C@@H](C)C1=NC(=O)OC1(C)C(=O)OCC
InChIInChI=1S/C13H21NO4/c1-5-7-8-9(3)10-13(4,11(15)17-6-2)18-12(16)14-10/h9H,5-8H2,1-4H3/t9-,13?/m1/s1
InChIKeyGMKFIMYLGFABOY-CGCSKFHYSA-N
MW255.31 g/mol
LogP2.73
Rot. Bonds6

About ethyl 4-[(2R)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylate

ethyl 4-[(2R)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylate (PubChem CID 70575440) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is ethyl 4-[(2R)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2R)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylate
PubChem CID70575440
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nameethyl 4-[(2R)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylate
SMILESCCCC[C@@H](C)C1=NC(=O)OC1(C)C(=O)OCC
InChIInChI=1S/C13H21NO4/c1-5-7-8-9(3)10-13(4,11(15)17-6-2)18-12(16)14-10/h9H,5-8H2,1-4H3/t9-,13?/m1/s1
InChIKeyGMKFIMYLGFABOY-CGCSKFHYSA-N
XLogP2.73
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-ethyl-3-propyl-4H-1,2-oxazole-5-carboxylate
CID 68219554
(5R)-4-[(2S)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylic acid
CID 70509909
(5S)-4-[(2R)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylic acid
CID 70577651
Methyl 3-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 91608318
ethyl 5-hexyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
CID 167362743
ethyl 5-pentyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
CID 167362796
ethyl 5-(4-methylpentyl)-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
CID 167362854
ethyl 3-methyl-5-octyl-4H-1,2-oxazole-5-carboxylate
CID 169649091
ethyl 3-ethyl-5-hexyl-4H-1,2-oxazole-5-carboxylate
CID 169649134
ethyl 3-butan-2-yl-5-butyl-4H-1,2-oxazole-5-carboxylate
CID 169649168
ethyl 3-ethyl-5-pentyl-4H-1,2-oxazole-5-carboxylate
CID 169649193
ethyl 5-ethyl-3-pentan-2-yl-4H-1,2-oxazole-5-carboxylate
CID 169649194

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2R)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 4-[(2R)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylate (CID 70575440) is ethyl 4-[(2R)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[(2R)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 4-[(2R)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylate is CCCC[C@@H](C)C1=NC(=O)OC1(C)C(=O)OCC.
What is the InChIKey of ethyl 4-[(2R)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylate?
The InChIKey is GMKFIMYLGFABOY-CGCSKFHYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-7-8-9(3)10-13(4,11(15)17-6-2)18-12(16)14-10/h9H,5-8H2,1-4H3/t9-,13?/m1/s1.
What are the key properties of ethyl 4-[(2R)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylate?
ethyl 4-[(2R)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2R)-hexan-2-yl]-5-methyl-2-oxo-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 70575440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).