methyl (2S,4R)-4-hydroxy-1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperidine-2-carboxylate

C20H29N3O3 — CID 133120167

IUPACmethyl (2S,4R)-4-hydroxy-1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CCN1Cc1nc2ccccc2n1CCC(C)C
InChIInChI=1S/C20H29N3O3/c1-14(2)8-11-23-17-7-5-4-6-16(17)21-19(23)13-22-10-9-15(24)12-18(22)20(25)26-3/h4-7,14-15,18,24H,8-13H2,1-3H3/t15-,18+/m1/s1
InChIKeyZGOQJMIGJOBVHN-QAPCUYQASA-N
MW359.47 g/mol
LogP2.58
Rot. Bonds6

About methyl (2S,4R)-4-hydroxy-1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperidine-2-carboxylate

methyl (2S,4R)-4-hydroxy-1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperidine-2-carboxylate (PubChem CID 133120167) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is methyl (2S,4R)-4-hydroxy-1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-hydroxy-1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperidine-2-carboxylate
PubChem CID133120167
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Namemethyl (2S,4R)-4-hydroxy-1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CCN1Cc1nc2ccccc2n1CCC(C)C
InChIInChI=1S/C20H29N3O3/c1-14(2)8-11-23-17-7-5-4-6-16(17)21-19(23)13-22-10-9-15(24)12-18(22)20(25)26-3/h4-7,14-15,18,24H,8-13H2,1-3H3/t15-,18+/m1/s1
InChIKeyZGOQJMIGJOBVHN-QAPCUYQASA-N
XLogP2.58
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-4-hydroxy-1-[(1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-2-carboxylic acid
CID 133125273
4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperazine-2-carboxylic acid
CID 56877047
methyl 4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 23551558
cyclopropyl-[1-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]piperazin-2-yl]methanone
CID 172733388
methyl 1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 86807022
methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-hydroxypiperidine-2-carboxylate
CID 133118121
N-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-phenylpropanamide
CID 16970595
(3aS,6aS)-5-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 146043766
methyl 4-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indazol-3-yl]benzoate
CID 23517178
N-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]furan-2-carboxamide
CID 16619678
N-benzyl-2-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxo-3H-indol-3-yl]acetamide
CID 23517197
cyclopropyl-[4-[1-(3-methylbutyl)benzimidazol-2-yl]oxypiperidin-1-yl]methanone
CID 164611070

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-hydroxy-1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-hydroxy-1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperidine-2-carboxylate (CID 133120167) is methyl (2S,4R)-4-hydroxy-1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-hydroxy-1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-hydroxy-1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](O)CCN1Cc1nc2ccccc2n1CCC(C)C.
What is the InChIKey of methyl (2S,4R)-4-hydroxy-1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperidine-2-carboxylate?
The InChIKey is ZGOQJMIGJOBVHN-QAPCUYQASA-N. The full InChI is InChI=1S/C20H29N3O3/c1-14(2)8-11-23-17-7-5-4-6-16(17)21-19(23)13-22-10-9-15(24)12-18(22)20(25)26-3/h4-7,14-15,18,24H,8-13H2,1-3H3/t15-,18+/m1/s1.
What are the key properties of methyl (2S,4R)-4-hydroxy-1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperidine-2-carboxylate?
methyl (2S,4R)-4-hydroxy-1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperidine-2-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-hydroxy-1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperidine-2-carboxylate is sourced from PubChem (CID 133120167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).