methyl 2-(1-chloroethyl)-1,3-oxazole-4-carboxylate

C7H8ClNO3 — CID 131529915

IUPACmethyl 2-(1-chloroethyl)-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(C(C)Cl)n1
InChIInChI=1S/C7H8ClNO3/c1-4(8)6-9-5(3-12-6)7(10)11-2/h3-4H,1-2H3
InChIKeyBEMAPYWURFOIHP-UHFFFAOYSA-N
MW189.60 g/mol
LogP1.76
Rot. Bonds2

About methyl 2-(1-chloroethyl)-1,3-oxazole-4-carboxylate

methyl 2-(1-chloroethyl)-1,3-oxazole-4-carboxylate (PubChem CID 131529915) has the molecular formula C7H8ClNO3 and a molecular weight of 189.60 g/mol. Its IUPAC name is methyl 2-(1-chloroethyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-chloroethyl)-1,3-oxazole-4-carboxylate
PubChem CID131529915
Molecular FormulaC7H8ClNO3
Molecular Weight189.60 g/mol
Exact Mass189.02
IUPAC Namemethyl 2-(1-chloroethyl)-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(C(C)Cl)n1
InChIInChI=1S/C7H8ClNO3/c1-4(8)6-9-5(3-12-6)7(10)11-2/h3-4H,1-2H3
InChIKeyBEMAPYWURFOIHP-UHFFFAOYSA-N
XLogP1.76
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.60
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(1-bromo-2-methylpropyl)-1,3-oxazole-4-carboxylate
CID 10515587
methyl 2-(1-amino-2-methylpropyl)-1,3-oxazole-4-carboxylate
CID 85299406
methyl 2-[(1S)-1-acetamidoethyl]-1,3-oxazole-4-carboxylate
CID 70848419
methyl 2-(1-bromo-2-oxoethyl)-1,3-oxazole-4-carboxylate
CID 174992892
methyl 2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carboxylate
CID 10686554
methyl 2-[2-(methylamino)propyl]-1,3-oxazole-4-carboxylate
CID 105451384
methyl 2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate
CID 102444482
methyl 2-(sulfanylmethyl)-1,3-oxazole-4-carboxylate
CID 165481835
methyl 2-[1-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]ethyl]-1,3-oxazole-4-carboxylate
CID 167767297
methyl 2-fluorosulfonyl-1,3-oxazole-4-carboxylate
CID 167728397
methyl 2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxylate
CID 122673312
methyl 2-[(tert-butylamino)methyl]-1,3-oxazole-4-carboxylate
CID 42656277

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-chloroethyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-(1-chloroethyl)-1,3-oxazole-4-carboxylate (CID 131529915) is methyl 2-(1-chloroethyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-(1-chloroethyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-(1-chloroethyl)-1,3-oxazole-4-carboxylate is COC(=O)c1coc(C(C)Cl)n1.
What is the InChIKey of methyl 2-(1-chloroethyl)-1,3-oxazole-4-carboxylate?
The InChIKey is BEMAPYWURFOIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO3/c1-4(8)6-9-5(3-12-6)7(10)11-2/h3-4H,1-2H3.
What are the key properties of methyl 2-(1-chloroethyl)-1,3-oxazole-4-carboxylate?
methyl 2-(1-chloroethyl)-1,3-oxazole-4-carboxylate has a molecular weight of 189.60 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-chloroethyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 131529915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).