methyl N-[carbonofluoridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamate

C13H15FN2O4 — CID 88650431

IUPACmethyl N-[carbonofluoridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamate
SMILESCOC(=O)NN(C(=O)F)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C13H15FN2O4/c1-13(2)7-8-5-4-6-9(10(8)20-13)16(11(14)17)15-12(18)19-3/h4-6H,7H2,1-3H3,(H,15,18)
InChIKeyVXYJGQRWLIORCA-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.57
Rot. Bonds1

About methyl N-[carbonofluoridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamate

methyl N-[carbonofluoridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamate (PubChem CID 88650431) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is methyl N-[carbonofluoridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamate.

Molecular Properties

Compound Namemethyl N-[carbonofluoridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamate
PubChem CID88650431
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Namemethyl N-[carbonofluoridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamate
SMILESCOC(=O)NN(C(=O)F)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C13H15FN2O4/c1-13(2)7-8-5-4-6-9(10(8)20-13)16(11(14)17)15-12(18)19-3/h4-6H,7H2,1-3H3,(H,15,18)
InChIKeyVXYJGQRWLIORCA-UHFFFAOYSA-N
XLogP2.57
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[carbonofluoridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamate?
The IUPAC name of methyl N-[carbonofluoridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamate (CID 88650431) is methyl N-[carbonofluoridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamate.
What is the SMILES notation for methyl N-[carbonofluoridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamate?
The canonical SMILES for methyl N-[carbonofluoridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamate is COC(=O)NN(C(=O)F)c1cccc2c1OC(C)(C)C2.
What is the InChIKey of methyl N-[carbonofluoridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamate?
The InChIKey is VXYJGQRWLIORCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-13(2)7-8-5-4-6-9(10(8)20-13)16(11(14)17)15-12(18)19-3/h4-6H,7H2,1-3H3,(H,15,18).
What are the key properties of methyl N-[carbonofluoridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamate?
methyl N-[carbonofluoridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamate has a molecular weight of 282.27 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[carbonofluoridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamate is sourced from PubChem (CID 88650431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).