tert-butyl (3S)-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate

C19H26ClN3O2 — CID 86619793

IUPACtert-butyl (3S)-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Cn2c(CCl)nc3ccccc32)C1
InChIInChI=1S/C19H26ClN3O2/c1-19(2,3)25-18(24)22-10-6-7-14(12-22)13-23-16-9-5-4-8-15(16)21-17(23)11-20/h4-5,8-9,14H,6-7,10-13H2,1-3H3/t14-/m1/s1
InChIKeyAGIQNWBPGHXQOQ-CQSZACIVSA-N
MW363.89 g/mol
LogP4.42
Rot. Bonds3

About tert-butyl (3S)-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 86619793) has the molecular formula C19H26ClN3O2 and a molecular weight of 363.89 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
PubChem CID86619793
Molecular FormulaC19H26ClN3O2
Molecular Weight363.89 g/mol
Exact Mass363.17
IUPAC Nametert-butyl (3S)-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Cn2c(CCl)nc3ccccc32)C1
InChIInChI=1S/C19H26ClN3O2/c1-19(2,3)25-18(24)22-10-6-7-14(12-22)13-23-16-9-5-4-8-15(16)21-17(23)11-20/h4-5,8-9,14H,6-7,10-13H2,1-3H3/t14-/m1/s1
InChIKeyAGIQNWBPGHXQOQ-CQSZACIVSA-N
XLogP4.42
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 ≤ 54.42
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 (3R)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 97172222
tert-butyl (3S)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97171142
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
tert-butyl 3-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 69247568
tert-butyl (3R)-3-[[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97172298
tert-butyl (3R)-3-[[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97176417
tert-butyl (3S)-3-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97168195
tert-butyl (3S)-3-[[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97172295
benzyl 3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 71649890
benzyl (3R)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 97169469
tert-butyl (3S)-3-[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 97176615

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate (CID 86619793) is tert-butyl (3S)-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Cn2c(CCl)nc3ccccc32)C1.
What is the InChIKey of tert-butyl (3S)-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is AGIQNWBPGHXQOQ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H26ClN3O2/c1-19(2,3)25-18(24)22-10-6-7-14(12-22)13-23-16-9-5-4-8-15(16)21-17(23)11-20/h4-5,8-9,14H,6-7,10-13H2,1-3H3/t14-/m1/s1.
What are the key properties of tert-butyl (3S)-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 363.89 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 86619793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).