methyl 2-benzyl-7-formamido-1,3-benzoxazole-5-carboxylate

C17H14N2O4 — CID 168651364

IUPACmethyl 2-benzyl-7-formamido-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1cc(NC=O)c2oc(Cc3ccccc3)nc2c1
InChIInChI=1S/C17H14N2O4/c1-22-17(21)12-8-13(18-10-20)16-14(9-12)19-15(23-16)7-11-5-3-2-4-6-11/h2-6,8-10H,7H2,1H3,(H,18,20)
InChIKeyYCUJAQRMWBOTED-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.77
Rot. Bonds5

About methyl 2-benzyl-7-formamido-1,3-benzoxazole-5-carboxylate

methyl 2-benzyl-7-formamido-1,3-benzoxazole-5-carboxylate (PubChem CID 168651364) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is methyl 2-benzyl-7-formamido-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-7-formamido-1,3-benzoxazole-5-carboxylate
PubChem CID168651364
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Namemethyl 2-benzyl-7-formamido-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1cc(NC=O)c2oc(Cc3ccccc3)nc2c1
InChIInChI=1S/C17H14N2O4/c1-22-17(21)12-8-13(18-10-20)16-14(9-12)19-15(23-16)7-11-5-3-2-4-6-11/h2-6,8-10H,7H2,1H3,(H,18,20)
InChIKeyYCUJAQRMWBOTED-UHFFFAOYSA-N
XLogP2.77
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-benzyl-7-[(2-cyanoacetyl)amino]-1,3-benzoxazole-5-carboxylate
CID 168524164
methyl 2-benzyl-7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1,3-benzoxazole-5-carboxylate
CID 169378179
methyl 7-(2,2-dicyanoethenylamino)-2-methyl-1,3-benzoxazole-5-carboxylate
CID 168545389
methyl 2-benzyl-3H-benzimidazole-5-carboxylate
CID 4915686
methyl 3-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-5-methoxybenzoate
CID 170508054
N-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-2-phenylacetamide
CID 54858483
ethane;methyl 2-benzyl-1,3-oxazole-4-carboxylate
CID 91273560
methyl 1-benzyl-2-methylbenzimidazole-5-carboxylate
CID 1070610
methyl 3-fluoro-5-formamido-4-methoxybenzoate
CID 168652166
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 4-bromo-3-formamidobenzoate
CID 122687075
methyl 7-bromo-2-tert-butyl-1,3-benzoxazole-5-carboxylate
CID 66690849

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-7-formamido-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 2-benzyl-7-formamido-1,3-benzoxazole-5-carboxylate (CID 168651364) is methyl 2-benzyl-7-formamido-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 2-benzyl-7-formamido-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 2-benzyl-7-formamido-1,3-benzoxazole-5-carboxylate is COC(=O)c1cc(NC=O)c2oc(Cc3ccccc3)nc2c1.
What is the InChIKey of methyl 2-benzyl-7-formamido-1,3-benzoxazole-5-carboxylate?
The InChIKey is YCUJAQRMWBOTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-22-17(21)12-8-13(18-10-20)16-14(9-12)19-15(23-16)7-11-5-3-2-4-6-11/h2-6,8-10H,7H2,1H3,(H,18,20).
What are the key properties of methyl 2-benzyl-7-formamido-1,3-benzoxazole-5-carboxylate?
methyl 2-benzyl-7-formamido-1,3-benzoxazole-5-carboxylate has a molecular weight of 310.31 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-7-formamido-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 168651364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).