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

C11H15ClN2O4 — CID 11958554

IUPACmethyl 5-(butylcarbamoyl)-3-(chloromethyl)-1,2-oxazole-4-carboxylate
SMILESCCCCNC(=O)c1onc(CCl)c1C(=O)OC
InChIInChI=1S/C11H15ClN2O4/c1-3-4-5-13-10(15)9-8(11(16)17-2)7(6-12)14-18-9/h3-6H2,1-2H3,(H,13,15)
InChIKeyRVIQBCUXRRYYDL-UHFFFAOYSA-N
MW274.70 g/mol
LogP1.73
Rot. Bonds6

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

methyl 5-(butylcarbamoyl)-3-(chloromethyl)-1,2-oxazole-4-carboxylate (PubChem CID 11958554) has the molecular formula C11H15ClN2O4 and a molecular weight of 274.70 g/mol. Its IUPAC name is methyl 5-(butylcarbamoyl)-3-(chloromethyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(butylcarbamoyl)-3-(chloromethyl)-1,2-oxazole-4-carboxylate
PubChem CID11958554
Molecular FormulaC11H15ClN2O4
Molecular Weight274.70 g/mol
Exact Mass274.07
IUPAC Namemethyl 5-(butylcarbamoyl)-3-(chloromethyl)-1,2-oxazole-4-carboxylate
SMILESCCCCNC(=O)c1onc(CCl)c1C(=O)OC
InChIInChI=1S/C11H15ClN2O4/c1-3-4-5-13-10(15)9-8(11(16)17-2)7(6-12)14-18-9/h3-6H2,1-2H3,(H,13,15)
InChIKeyRVIQBCUXRRYYDL-UHFFFAOYSA-N
XLogP1.73
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.70
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-(chloromethyl)-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylate
CID 11958552
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
5-Tert-butylaminocarbonyl-3-methylisoxazole-4-carboxylic acid
CID 15692972
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

Frequently Asked Questions

What is the IUPAC name of methyl 5-(butylcarbamoyl)-3-(chloromethyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 5-(butylcarbamoyl)-3-(chloromethyl)-1,2-oxazole-4-carboxylate (CID 11958554) is methyl 5-(butylcarbamoyl)-3-(chloromethyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-(butylcarbamoyl)-3-(chloromethyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-(butylcarbamoyl)-3-(chloromethyl)-1,2-oxazole-4-carboxylate is CCCCNC(=O)c1onc(CCl)c1C(=O)OC.
What is the InChIKey of methyl 5-(butylcarbamoyl)-3-(chloromethyl)-1,2-oxazole-4-carboxylate?
The InChIKey is RVIQBCUXRRYYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O4/c1-3-4-5-13-10(15)9-8(11(16)17-2)7(6-12)14-18-9/h3-6H2,1-2H3,(H,13,15).
What are the key properties of methyl 5-(butylcarbamoyl)-3-(chloromethyl)-1,2-oxazole-4-carboxylate?
methyl 5-(butylcarbamoyl)-3-(chloromethyl)-1,2-oxazole-4-carboxylate has a molecular weight of 274.70 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(butylcarbamoyl)-3-(chloromethyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 11958554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).