methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-2-carboxylate

C14H17N3O4 — CID 147345487

IUPACmethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-2-carboxylate
SMILESCOC(=O)c1nc2ccc(NC(=O)OC(C)(C)C)cc2[nH]1
InChIInChI=1S/C14H17N3O4/c1-14(2,3)21-13(19)15-8-5-6-9-10(7-8)17-11(16-9)12(18)20-4/h5-7H,1-4H3,(H,15,19)(H,16,17)
InChIKeyDEISGSBARUPVBX-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.70
Rot. Bonds2

About methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-2-carboxylate

methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-2-carboxylate (PubChem CID 147345487) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-2-carboxylate
PubChem CID147345487
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Namemethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-2-carboxylate
SMILESCOC(=O)c1nc2ccc(NC(=O)OC(C)(C)C)cc2[nH]1
InChIInChI=1S/C14H17N3O4/c1-14(2,3)21-13(19)15-8-5-6-9-10(7-8)17-11(16-9)12(18)20-4/h5-7H,1-4H3,(H,15,19)(H,16,17)
InChIKeyDEISGSBARUPVBX-UHFFFAOYSA-N
XLogP2.70
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-2-carboxylate?
The IUPAC name of methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-2-carboxylate (CID 147345487) is methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-2-carboxylate.
What is the SMILES notation for methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-2-carboxylate?
The canonical SMILES for methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-2-carboxylate is COC(=O)c1nc2ccc(NC(=O)OC(C)(C)C)cc2[nH]1.
What is the InChIKey of methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-2-carboxylate?
The InChIKey is DEISGSBARUPVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-14(2,3)21-13(19)15-8-5-6-9-10(7-8)17-11(16-9)12(18)20-4/h5-7H,1-4H3,(H,15,19)(H,16,17).
What are the key properties of methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-2-carboxylate?
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-2-carboxylate has a molecular weight of 291.31 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-2-carboxylate is sourced from PubChem (CID 147345487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).