methyl 1-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)piperidine-2-carboxylate

C15H21N3O3 — CID 90640212

IUPACmethyl 1-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)C1CCc2nc[nH]c2C1
InChIInChI=1S/C15H21N3O3/c1-21-15(20)13-4-2-3-7-18(13)14(19)10-5-6-11-12(8-10)17-9-16-11/h9-10,13H,2-8H2,1H3,(H,16,17)
InChIKeyKGJMSBNGXBCSTH-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.07
Rot. Bonds2

About methyl 1-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)piperidine-2-carboxylate

methyl 1-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)piperidine-2-carboxylate (PubChem CID 90640212) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 1-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)piperidine-2-carboxylate
PubChem CID90640212
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Namemethyl 1-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)C1CCc2nc[nH]c2C1
InChIInChI=1S/C15H21N3O3/c1-21-15(20)13-4-2-3-7-18(13)14(19)10-5-6-11-12(8-10)17-9-16-11/h9-10,13H,2-8H2,1H3,(H,16,17)
InChIKeyKGJMSBNGXBCSTH-UHFFFAOYSA-N
XLogP1.07
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-1-(cyclopentanecarbonyl)piperidine-2-carboxylate
CID 79833170
methyl (2R)-1-(cyclopropanecarbonyl)piperidine-2-carboxylate
CID 79833593
N-cyclohexyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90640002
N-(cyclohexylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90640134
[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 100661710
sulfo 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylate
CID 141087023
methyl 1-(4-hydroxycyclohexanecarbonyl)pyrrolidine-2-carboxylate
CID 112531508
methyl (2S)-1-(azetidine-3-carbonyl)pyrrolidine-2-carboxylate
CID 174918587
methyl 1-[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 43623815
1-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carbonyl)piperidine-2-carboxylic acid
CID 79354679
(5S)-N-[(2R)-1-methoxypropan-2-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 100660213
methyl (2R)-1-(pyrazine-2-carbonyl)piperidine-2-carboxylate
CID 79833939

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)piperidine-2-carboxylate?
The IUPAC name of methyl 1-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)piperidine-2-carboxylate (CID 90640212) is methyl 1-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)piperidine-2-carboxylate?
The canonical SMILES for methyl 1-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)piperidine-2-carboxylate is COC(=O)C1CCCCN1C(=O)C1CCc2nc[nH]c2C1.
What is the InChIKey of methyl 1-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)piperidine-2-carboxylate?
The InChIKey is KGJMSBNGXBCSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-21-15(20)13-4-2-3-7-18(13)14(19)10-5-6-11-12(8-10)17-9-16-11/h9-10,13H,2-8H2,1H3,(H,16,17).
What are the key properties of methyl 1-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)piperidine-2-carboxylate?
methyl 1-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)piperidine-2-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)piperidine-2-carboxylate is sourced from PubChem (CID 90640212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).