benzyl (3R)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate

C22H25N3O3 — CID 97169469

IUPACbenzyl (3R)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H](Cn2c(CO)nc3ccccc32)C1
InChIInChI=1S/C22H25N3O3/c26-15-21-23-19-10-4-5-11-20(19)25(21)14-18-9-6-12-24(13-18)22(27)28-16-17-7-2-1-3-8-17/h1-5,7-8,10-11,18,26H,6,9,12-16H2/t18-/m0/s1
InChIKeyNUNQPFNYAMIMTB-SFHVURJKSA-N
MW379.46 g/mol
LogP3.58
Rot. Bonds5

About benzyl (3R)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate

benzyl (3R)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 97169469) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is benzyl (3R)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
PubChem CID97169469
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Namebenzyl (3R)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H](Cn2c(CO)nc3ccccc32)C1
InChIInChI=1S/C22H25N3O3/c26-15-21-23-19-10-4-5-11-20(19)25(21)14-18-9-6-12-24(13-18)22(27)28-16-17-7-2-1-3-8-17/h1-5,7-8,10-11,18,26H,6,9,12-16H2/t18-/m0/s1
InChIKeyNUNQPFNYAMIMTB-SFHVURJKSA-N
XLogP3.58
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 71649890
benzyl 3-[[2-(hydroxymethyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidine-1-carboxylate
CID 71649918
tert-butyl (3R)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 97172222
benzyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 71648730
tert-butyl (3S)-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 86619793
benzyl (3R)-3-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidine-1-carboxylate
CID 97166677
benzyl (2R)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97166653
benzyl 3-(bromomethyl)piperidine-1-carboxylate
CID 23000675
(1-phenylmethoxycarbonylpiperidin-3-yl)methanesulfonic acid
CID 54551842
benzyl 4-[(2-acetylbenzimidazol-1-yl)methyl]piperidine-1-carboxylate
CID 71628871
benzyl (3S)-3-(2-acetylbenzimidazol-1-yl)piperidine-1-carboxylate
CID 97170796
benzyl (3R)-3-(cyanomethyl)piperidine-1-carboxylate
CID 177327268

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate (CID 97169469) is benzyl (3R)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@H](Cn2c(CO)nc3ccccc32)C1.
What is the InChIKey of benzyl (3R)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is NUNQPFNYAMIMTB-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N3O3/c26-15-21-23-19-10-4-5-11-20(19)25(21)14-18-9-6-12-24(13-18)22(27)28-16-17-7-2-1-3-8-17/h1-5,7-8,10-11,18,26H,6,9,12-16H2/t18-/m0/s1.
What are the key properties of benzyl (3R)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate?
benzyl (3R)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97169469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).