tert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate

C19H26ClN3O2 — CID 97173405

IUPACtert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1Cn1c(CCl)nc2ccccc21
InChIInChI=1S/C19H26ClN3O2/c1-19(2,3)25-18(24)22-11-7-6-8-14(22)13-23-16-10-5-4-9-15(16)21-17(23)12-20/h4-5,9-10,14H,6-8,11-13H2,1-3H3/t14-/m0/s1
InChIKeyHPXAIRUJVBOSAW-AWEZNQCLSA-N
MW363.89 g/mol
LogP4.56
Rot. Bonds3

About tert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 97173405) has the molecular formula C19H26ClN3O2 and a molecular weight of 363.89 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
PubChem CID97173405
Molecular FormulaC19H26ClN3O2
Molecular Weight363.89 g/mol
Exact Mass363.17
IUPAC Nametert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1Cn1c(CCl)nc2ccccc21
InChIInChI=1S/C19H26ClN3O2/c1-19(2,3)25-18(24)22-11-7-6-8-14(22)13-23-16-10-5-4-9-15(16)21-17(23)12-20/h4-5,9-10,14H,6-8,11-13H2,1-3H3/t14-/m0/s1
InChIKeyHPXAIRUJVBOSAW-AWEZNQCLSA-N
XLogP4.56
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97172663
benzyl (2R)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97166653
tert-butyl (3S)-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 86619793
tert-butyl (2S)-2-[[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 97176418
tert-butyl 2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 71631787
tert-butyl (2S)-2-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97168193
tert-butyl 2-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 71631783
tert-butyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 140682819
tert-butyl 2-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 71634609
tert-butyl 2-[[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 71631349
tert-butyl (2S)-2-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 97168205
tert-butyl (2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 140682779

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate (CID 97173405) is tert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1Cn1c(CCl)nc2ccccc21.
What is the InChIKey of tert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is HPXAIRUJVBOSAW-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H26ClN3O2/c1-19(2,3)25-18(24)22-11-7-6-8-14(22)13-23-16-10-5-4-9-15(16)21-17(23)12-20/h4-5,9-10,14H,6-8,11-13H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 363.89 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97173405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).