methyl 3-(chloromethyl)-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylate

C10H13ClN2O4 — CID 11958552

IUPACmethyl 3-(chloromethyl)-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(CCl)noc1C(=O)NC(C)C
InChIInChI=1S/C10H13ClN2O4/c1-5(2)12-9(14)8-7(10(15)16-3)6(4-11)13-17-8/h5H,4H2,1-3H3,(H,12,14)
InChIKeyXSOYOONQTGMJSF-UHFFFAOYSA-N
MW260.68 g/mol
LogP1.34
Rot. Bonds4

About methyl 3-(chloromethyl)-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylate

methyl 3-(chloromethyl)-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylate (PubChem CID 11958552) has the molecular formula C10H13ClN2O4 and a molecular weight of 260.68 g/mol. Its IUPAC name is methyl 3-(chloromethyl)-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(chloromethyl)-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylate
PubChem CID11958552
Molecular FormulaC10H13ClN2O4
Molecular Weight260.68 g/mol
Exact Mass260.06
IUPAC Namemethyl 3-(chloromethyl)-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(CCl)noc1C(=O)NC(C)C
InChIInChI=1S/C10H13ClN2O4/c1-5(2)12-9(14)8-7(10(15)16-3)6(4-11)13-17-8/h5H,4H2,1-3H3,(H,12,14)
InChIKeyXSOYOONQTGMJSF-UHFFFAOYSA-N
XLogP1.34
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-(chloromethyl)-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylate
CID 11958479
Methyl 5-(butylcarbamoyl)-3-(chloromethyl)-1,2-oxazole-4-carboxylate
CID 11958554
Methyl 3-(chloromethyl)-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylate
CID 11958553
Methyl 3-(chloromethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylate
CID 11958555
Methyl 5-(cyclopropylcarbamoyl)-3-prop-1-en-2-yl-1,2-oxazole-4-carboxylate
CID 15056707
Methyl 5-(diethylcarbamoyl)-3-methyl-1,2-oxazole-4-carboxylate
CID 15066157
Methyl 5-piperidinocarbonyl-3-methylisoxazole-4-carboxylate
CID 15682564
Methyl 5-isopropylaminocarbonyl-3-methylisoxazole-4-carboxylate
CID 15692969
5-Isopropylaminocarbonyl-3-methylisoxazole-4-carboxylic acid
CID 15692970
Methyl 5-tert-butylaminocarbonyl-3-methylisoxazole-4-carboxylate
CID 15692973
Ethyl 5-diethylaminocarbonyl-3-methylisoxazole-4-carboxylate
CID 15692979
Methyl 3-tert-butylaminocarbonyl-5-cyclopropylaminocarbonylisoxazole-4-carboxylat
CID 19767055

Frequently Asked Questions

What is the IUPAC name of methyl 3-(chloromethyl)-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-(chloromethyl)-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylate (CID 11958552) is methyl 3-(chloromethyl)-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-(chloromethyl)-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-(chloromethyl)-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylate is COC(=O)c1c(CCl)noc1C(=O)NC(C)C.
What is the InChIKey of methyl 3-(chloromethyl)-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylate?
The InChIKey is XSOYOONQTGMJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O4/c1-5(2)12-9(14)8-7(10(15)16-3)6(4-11)13-17-8/h5H,4H2,1-3H3,(H,12,14).
What are the key properties of methyl 3-(chloromethyl)-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylate?
methyl 3-(chloromethyl)-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylate has a molecular weight of 260.68 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(chloromethyl)-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 11958552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).