ethyl 2-(4-chloro-3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate;ethyl 2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate

C22H33ClN2O8 — CID 158866191

IUPACethyl 2-(4-chloro-3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate;ethyl 2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate
SMILESCCOC(=O)C(c1cc(OC)no1)C(C)C.CCOC(=O)C(c1onc(OC)c1Cl)C(C)C
InChIInChI=1S/C11H16ClNO4.C11H17NO4/c1-5-16-11(14)7(6(2)3)9-8(12)10(15-4)13-17-9;1-5-15-11(13)10(7(2)3)8-6-9(14-4)12-16-8/h6-7H,5H2,1-4H3;6-7,10H,5H2,1-4H3
InChIKeyJBGKIAQBBNUUDH-UHFFFAOYSA-N
MW488.97 g/mol
LogP4.63
Rot. Bonds10

About ethyl 2-(4-chloro-3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate;ethyl 2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate

ethyl 2-(4-chloro-3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate;ethyl 2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate (PubChem CID 158866191) has the molecular formula C22H33ClN2O8 and a molecular weight of 488.97 g/mol. Its IUPAC name is ethyl 2-(4-chloro-3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate;ethyl 2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate;ethyl 2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate
PubChem CID158866191
Molecular FormulaC22H33ClN2O8
Molecular Weight488.97 g/mol
Exact Mass488.19
IUPAC Nameethyl 2-(4-chloro-3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate;ethyl 2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate
SMILESCCOC(=O)C(c1cc(OC)no1)C(C)C.CCOC(=O)C(c1onc(OC)c1Cl)C(C)C
InChIInChI=1S/C11H16ClNO4.C11H17NO4/c1-5-16-11(14)7(6(2)3)9-8(12)10(15-4)13-17-9;1-5-15-11(13)10(7(2)3)8-6-9(14-4)12-16-8/h6-7H,5H2,1-4H3;6-7,10H,5H2,1-4H3
InChIKeyJBGKIAQBBNUUDH-UHFFFAOYSA-N
XLogP4.63
TPSA123.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.97
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate;ethyl 2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate?
The IUPAC name of ethyl 2-(4-chloro-3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate;ethyl 2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate (CID 158866191) is ethyl 2-(4-chloro-3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate;ethyl 2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(4-chloro-3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate;ethyl 2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate?
The canonical SMILES for ethyl 2-(4-chloro-3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate;ethyl 2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate is CCOC(=O)C(c1cc(OC)no1)C(C)C.CCOC(=O)C(c1onc(OC)c1Cl)C(C)C.
What is the InChIKey of ethyl 2-(4-chloro-3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate;ethyl 2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate?
The InChIKey is JBGKIAQBBNUUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO4.C11H17NO4/c1-5-16-11(14)7(6(2)3)9-8(12)10(15-4)13-17-9;1-5-15-11(13)10(7(2)3)8-6-9(14-4)12-16-8/h6-7H,5H2,1-4H3;6-7,10H,5H2,1-4H3.
What are the key properties of ethyl 2-(4-chloro-3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate;ethyl 2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate?
ethyl 2-(4-chloro-3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate;ethyl 2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate has a molecular weight of 488.97 g/mol, XLogP of 4.63, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloro-3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate;ethyl 2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate is sourced from PubChem (CID 158866191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).