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

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

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Related Compounds

methyl 6-(bromomethyl)-1H-benzimidazole-2-carboxylate
CID 131563579
tert-butyl N-(6-amino-1H-benzimidazol-2-yl)carbamate
CID 69105949
tert-butyl N-(3-iodo-2H-indazol-5-yl)carbamate
CID 67453726
tert-butyl 6-[[(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-benzimidazole-2-carboxylate
CID 162717250
methyl 2-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 121396611
tert-butyl N-(3-methyl-2H-indazol-5-yl)carbamate
CID 22567266
tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 545458
tert-butyl N-(4-formyl-3-methylphenyl)carbamate
CID 84797413
tert-butyl N-[2-(aminomethyl)-1H-indol-5-yl]carbamate
CID 83825817
2-[[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-dien-1-yl]carbamoyl]-3H-benzimidazole-5-carboxylic acid
CID 163739917
tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole-2-carboxylate
CID 91598495
tert-butyl N-(2-methyl-1,3-benzoxazol-5-yl)carbamate
CID 65142575

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).