ethyl 4-chloro-2-(2-hydroxypropan-2-yl)-1,3-oxazole-5-carboxylate

C9H12ClNO4 — CID 169163245

IUPACethyl 4-chloro-2-(2-hydroxypropan-2-yl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(C(C)(C)O)nc1Cl
InChIInChI=1S/C9H12ClNO4/c1-4-14-7(12)5-6(10)11-8(15-5)9(2,3)13/h13H,4H2,1-3H3
InChIKeyVAFDEOWVUGRFBQ-UHFFFAOYSA-N
MW233.65 g/mol
LogP1.73
Rot. Bonds3

About ethyl 4-chloro-2-(2-hydroxypropan-2-yl)-1,3-oxazole-5-carboxylate

ethyl 4-chloro-2-(2-hydroxypropan-2-yl)-1,3-oxazole-5-carboxylate (PubChem CID 169163245) has the molecular formula C9H12ClNO4 and a molecular weight of 233.65 g/mol. Its IUPAC name is ethyl 4-chloro-2-(2-hydroxypropan-2-yl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-2-(2-hydroxypropan-2-yl)-1,3-oxazole-5-carboxylate
PubChem CID169163245
Molecular FormulaC9H12ClNO4
Molecular Weight233.65 g/mol
Exact Mass233.05
IUPAC Nameethyl 4-chloro-2-(2-hydroxypropan-2-yl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(C(C)(C)O)nc1Cl
InChIInChI=1S/C9H12ClNO4/c1-4-14-7(12)5-6(10)11-8(15-5)9(2,3)13/h13H,4H2,1-3H3
InChIKeyVAFDEOWVUGRFBQ-UHFFFAOYSA-N
XLogP1.73
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.65
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-(2-hydroxypropan-2-yl)-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 4-chloro-2-(2-hydroxypropan-2-yl)-1,3-oxazole-5-carboxylate (CID 169163245) is ethyl 4-chloro-2-(2-hydroxypropan-2-yl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-2-(2-hydroxypropan-2-yl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-2-(2-hydroxypropan-2-yl)-1,3-oxazole-5-carboxylate is CCOC(=O)c1oc(C(C)(C)O)nc1Cl.
What is the InChIKey of ethyl 4-chloro-2-(2-hydroxypropan-2-yl)-1,3-oxazole-5-carboxylate?
The InChIKey is VAFDEOWVUGRFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO4/c1-4-14-7(12)5-6(10)11-8(15-5)9(2,3)13/h13H,4H2,1-3H3.
What are the key properties of ethyl 4-chloro-2-(2-hydroxypropan-2-yl)-1,3-oxazole-5-carboxylate?
ethyl 4-chloro-2-(2-hydroxypropan-2-yl)-1,3-oxazole-5-carboxylate has a molecular weight of 233.65 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-(2-hydroxypropan-2-yl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 169163245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).