methyl (5R)-2,3,4,5,6,7-hexahydro-1H-benzimidazole-5-carboxylate

C9H14N2O2 — CID 86341029

IUPACmethyl (5R)-2,3,4,5,6,7-hexahydro-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)[C@@H]1CCC2=C(C1)NCN2
InChIInChI=1S/C9H14N2O2/c1-13-9(12)6-2-3-7-8(4-6)11-5-10-7/h6,10-11H,2-5H2,1H3/t6-/m1/s1
InChIKeyPFFBTOOGZQPUCX-ZCFIWIBFSA-N
MW182.22 g/mol
LogP0.32
Rot. Bonds1

About methyl (5R)-2,3,4,5,6,7-hexahydro-1H-benzimidazole-5-carboxylate

methyl (5R)-2,3,4,5,6,7-hexahydro-1H-benzimidazole-5-carboxylate (PubChem CID 86341029) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl (5R)-2,3,4,5,6,7-hexahydro-1H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-2,3,4,5,6,7-hexahydro-1H-benzimidazole-5-carboxylate
PubChem CID86341029
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Namemethyl (5R)-2,3,4,5,6,7-hexahydro-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)[C@@H]1CCC2=C(C1)NCN2
InChIInChI=1S/C9H14N2O2/c1-13-9(12)6-2-3-7-8(4-6)11-5-10-7/h6,10-11H,2-5H2,1H3/t6-/m1/s1
InChIKeyPFFBTOOGZQPUCX-ZCFIWIBFSA-N
XLogP0.32
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (5R)-2,3,4,5,6,7-hexahydro-1H-benzimidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (6R)-2,3,4,5,6,7-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate
CID 86340649
carbonic acid;methyl 3-methylidenecyclopentane-1-carboxylate
CID 70064692
methyl (3E)-3-ethylidene-4-oxocyclohexane-1-carboxylate
CID 165477777
methyl 3-methyl-4,5,6,7-tetrahydro-2H-indazole-6-carboxylate
CID 129091507
methyl 4,5,6,7-tetrahydro-1H-indazole-6-carboxylate
CID 54595497
methyl (2S)-5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 70230270
methyl 4-oxocycloheptane-1-carboxylate
CID 11116477
dimethyl 5,6,7,8-tetrahydronaphthalene-1,7-dicarboxylate
CID 134459821
methyl 4,5,6,7-tetrahydro-1-benzofuran-5-carboxylate
CID 12514934
methyl 6-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 54194488
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
methyl (6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate
CID 86313336

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-2,3,4,5,6,7-hexahydro-1H-benzimidazole-5-carboxylate?
The IUPAC name of methyl (5R)-2,3,4,5,6,7-hexahydro-1H-benzimidazole-5-carboxylate (CID 86341029) is methyl (5R)-2,3,4,5,6,7-hexahydro-1H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl (5R)-2,3,4,5,6,7-hexahydro-1H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl (5R)-2,3,4,5,6,7-hexahydro-1H-benzimidazole-5-carboxylate is COC(=O)[C@@H]1CCC2=C(C1)NCN2.
What is the InChIKey of methyl (5R)-2,3,4,5,6,7-hexahydro-1H-benzimidazole-5-carboxylate?
The InChIKey is PFFBTOOGZQPUCX-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-13-9(12)6-2-3-7-8(4-6)11-5-10-7/h6,10-11H,2-5H2,1H3/t6-/m1/s1.
What are the key properties of methyl (5R)-2,3,4,5,6,7-hexahydro-1H-benzimidazole-5-carboxylate?
methyl (5R)-2,3,4,5,6,7-hexahydro-1H-benzimidazole-5-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-2,3,4,5,6,7-hexahydro-1H-benzimidazole-5-carboxylate is sourced from PubChem (CID 86341029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).