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

C12H15ClN2O5 — CID 11958553

IUPACmethyl 3-(chloromethyl)-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(CCl)noc1C(=O)NCC1CCCO1
InChIInChI=1S/C12H15ClN2O5/c1-18-12(17)9-8(5-13)15-20-10(9)11(16)14-6-7-3-2-4-19-7/h7H,2-6H2,1H3,(H,14,16)
InChIKeyBXBDTLZWZZJTLK-UHFFFAOYSA-N
MW302.71 g/mol
LogP1.11
Rot. Bonds5

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

methyl 3-(chloromethyl)-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylate (PubChem CID 11958553) has the molecular formula C12H15ClN2O5 and a molecular weight of 302.71 g/mol. Its IUPAC name is methyl 3-(chloromethyl)-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(chloromethyl)-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylate
PubChem CID11958553
Molecular FormulaC12H15ClN2O5
Molecular Weight302.71 g/mol
Exact Mass302.07
IUPAC Namemethyl 3-(chloromethyl)-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(CCl)noc1C(=O)NCC1CCCO1
InChIInChI=1S/C12H15ClN2O5/c1-18-12(17)9-8(5-13)15-20-10(9)11(16)14-6-7-3-2-4-19-7/h7H,2-6H2,1H3,(H,14,16)
InChIKeyBXBDTLZWZZJTLK-UHFFFAOYSA-N
XLogP1.11
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(chloromethyl)-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-(chloromethyl)-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylate (CID 11958553) is methyl 3-(chloromethyl)-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-(chloromethyl)-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-(chloromethyl)-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylate is COC(=O)c1c(CCl)noc1C(=O)NCC1CCCO1.
What is the InChIKey of methyl 3-(chloromethyl)-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylate?
The InChIKey is BXBDTLZWZZJTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5/c1-18-12(17)9-8(5-13)15-20-10(9)11(16)14-6-7-3-2-4-19-7/h7H,2-6H2,1H3,(H,14,16).
What are the key properties of methyl 3-(chloromethyl)-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylate?
methyl 3-(chloromethyl)-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylate has a molecular weight of 302.71 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(chloromethyl)-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 11958553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).