methyl 2-(oxiran-2-ylmethoxycarbamoyl)benzoate

C12H13NO5 — CID 13017303

IUPACmethyl 2-(oxiran-2-ylmethoxycarbamoyl)benzoate
SMILESCOC(=O)c1ccccc1C(=O)NOCC1CO1
InChIInChI=1S/C12H13NO5/c1-16-12(15)10-5-3-2-4-9(10)11(14)13-18-7-8-6-17-8/h2-5,8H,6-7H2,1H3,(H,13,14)
InChIKeyUFTRMPVBMWQLTP-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.53
Rot. Bonds5

About methyl 2-(oxiran-2-ylmethoxycarbamoyl)benzoate

methyl 2-(oxiran-2-ylmethoxycarbamoyl)benzoate (PubChem CID 13017303) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is methyl 2-(oxiran-2-ylmethoxycarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(oxiran-2-ylmethoxycarbamoyl)benzoate
PubChem CID13017303
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Namemethyl 2-(oxiran-2-ylmethoxycarbamoyl)benzoate
SMILESCOC(=O)c1ccccc1C(=O)NOCC1CO1
InChIInChI=1S/C12H13NO5/c1-16-12(15)10-5-3-2-4-9(10)11(14)13-18-7-8-6-17-8/h2-5,8H,6-7H2,1H3,(H,13,14)
InChIKeyUFTRMPVBMWQLTP-UHFFFAOYSA-N
XLogP0.53
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

oxiran-2-ylmethyl 2-methylbenzoate
CID 18622411
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
oxiran-2-ylmethyl 2-[2-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate
CID 22600264
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
[(2R)-oxiran-2-yl]methyl 2-bromobenzoate
CID 39733858
dimethyl 3-(oxiran-2-ylmethyl)benzene-1,2-dicarboxylate
CID 87081717
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
bis(oxiran-2-ylmethyl) naphthalene-1,8-dicarboxylate
CID 87282021
methyl 2-(tert-butylcarbamoyl)benzoate
CID 108785469
methyl 2-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 169084059
2-methylbenzamide;oxiran-2-ylmethanol
CID 174432079
methyl 4-[[(2S)-oxiran-2-yl]methoxy]-2-(trifluoromethyl)benzoate
CID 118002356

Frequently Asked Questions

What is the IUPAC name of methyl 2-(oxiran-2-ylmethoxycarbamoyl)benzoate?
The IUPAC name of methyl 2-(oxiran-2-ylmethoxycarbamoyl)benzoate (CID 13017303) is methyl 2-(oxiran-2-ylmethoxycarbamoyl)benzoate.
What is the SMILES notation for methyl 2-(oxiran-2-ylmethoxycarbamoyl)benzoate?
The canonical SMILES for methyl 2-(oxiran-2-ylmethoxycarbamoyl)benzoate is COC(=O)c1ccccc1C(=O)NOCC1CO1.
What is the InChIKey of methyl 2-(oxiran-2-ylmethoxycarbamoyl)benzoate?
The InChIKey is UFTRMPVBMWQLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-16-12(15)10-5-3-2-4-9(10)11(14)13-18-7-8-6-17-8/h2-5,8H,6-7H2,1H3,(H,13,14).
What are the key properties of methyl 2-(oxiran-2-ylmethoxycarbamoyl)benzoate?
methyl 2-(oxiran-2-ylmethoxycarbamoyl)benzoate has a molecular weight of 251.24 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(oxiran-2-ylmethoxycarbamoyl)benzoate is sourced from PubChem (CID 13017303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).