(3S)-1-tert-butyl-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidin-1-ium-1-carboxylic acid

C19H27ClN3O2+ — CID 68922108

IUPAC(3S)-1-tert-butyl-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidin-1-ium-1-carboxylic acid
SMILESCC(C)(C)[N+]1(C(=O)O)CCC[C@@H](Cn2c(CCl)nc3ccccc32)C1
InChIInChI=1S/C19H26ClN3O2/c1-19(2,3)23(18(24)25)10-6-7-14(13-23)12-22-16-9-5-4-8-15(16)21-17(22)11-20/h4-5,8-9,14H,6-7,10-13H2,1-3H3/p+1/t14-,23?/m0/s1
InChIKeyXGGCIJNKRDHGKW-JRQMZCAUSA-O
MW364.90 g/mol
LogP4.48
Rot. Bonds3

About (3S)-1-tert-butyl-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidin-1-ium-1-carboxylic acid

(3S)-1-tert-butyl-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidin-1-ium-1-carboxylic acid (PubChem CID 68922108) has the molecular formula C19H27ClN3O2+ and a molecular weight of 364.90 g/mol. Its IUPAC name is (3S)-1-tert-butyl-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-tert-butyl-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidin-1-ium-1-carboxylic acid
PubChem CID68922108
Molecular FormulaC19H27ClN3O2+
Molecular Weight364.90 g/mol
Exact Mass364.18
IUPAC Name(3S)-1-tert-butyl-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidin-1-ium-1-carboxylic acid
SMILESCC(C)(C)[N+]1(C(=O)O)CCC[C@@H](Cn2c(CCl)nc3ccccc32)C1
InChIInChI=1S/C19H26ClN3O2/c1-19(2,3)23(18(24)25)10-6-7-14(13-23)12-22-16-9-5-4-8-15(16)21-17(22)11-20/h4-5,8-9,14H,6-7,10-13H2,1-3H3/p+1/t14-,23?/m0/s1
InChIKeyXGGCIJNKRDHGKW-JRQMZCAUSA-O
XLogP4.48
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 86619793
(3R)-1-tert-butyl-3-[[2-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-ium-1-carboxylic acid
CID 68868597
tert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97172663
tert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 97173405
(3S)-1-tert-butyl-3-(hydroxymethyl)piperidin-1-ium-1-carboxylic acid
CID 67123363
tert-butyl (3R)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 97172222
2-(chloromethyl)-1-(oxolan-2-ylmethyl)benzimidazole
CID 43149486
2-(chloromethyl)-1-(cyclobutylmethyl)-7-methylbenzimidazole
CID 115552971
2-(chloromethyl)-1-(cyclopentylmethyl)-7-methylbenzimidazole
CID 115552982
2-(chloromethyl)-1-(2-methyl-2-methylsulfonylpropyl)benzimidazole
CID 79561713
benzyl (2R)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97166653
1-(cyclopentylmethyl)-2-methylbenzimidazole
CID 112728278

Frequently Asked Questions

What is the IUPAC name of (3S)-1-tert-butyl-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidin-1-ium-1-carboxylic acid?
The IUPAC name of (3S)-1-tert-butyl-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidin-1-ium-1-carboxylic acid (CID 68922108) is (3S)-1-tert-butyl-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (3S)-1-tert-butyl-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidin-1-ium-1-carboxylic acid?
The canonical SMILES for (3S)-1-tert-butyl-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidin-1-ium-1-carboxylic acid is CC(C)(C)[N+]1(C(=O)O)CCC[C@@H](Cn2c(CCl)nc3ccccc32)C1.
What is the InChIKey of (3S)-1-tert-butyl-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidin-1-ium-1-carboxylic acid?
The InChIKey is XGGCIJNKRDHGKW-JRQMZCAUSA-O. The full InChI is InChI=1S/C19H26ClN3O2/c1-19(2,3)23(18(24)25)10-6-7-14(13-23)12-22-16-9-5-4-8-15(16)21-17(22)11-20/h4-5,8-9,14H,6-7,10-13H2,1-3H3/p+1/t14-,23?/m0/s1.
What are the key properties of (3S)-1-tert-butyl-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidin-1-ium-1-carboxylic acid?
(3S)-1-tert-butyl-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidin-1-ium-1-carboxylic acid has a molecular weight of 364.90 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-tert-butyl-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 68922108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).