propan-2-yl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate

C15H18ClN3O3 — CID 167021359

IUPACpropan-2-yl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate
SMILESCC(C)OC(=O)c1ccc2nc(CCl)n(CC3CCO3)c2n1
InChIInChI=1S/C15H18ClN3O3/c1-9(2)22-15(20)12-4-3-11-14(18-12)19(13(7-16)17-11)8-10-5-6-21-10/h3-4,9-10H,5-8H2,1-2H3
InChIKeyGBYHJPLIPHKULK-UHFFFAOYSA-N
MW323.78 g/mol
LogP2.52
Rot. Bonds5

About propan-2-yl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate

propan-2-yl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate (PubChem CID 167021359) has the molecular formula C15H18ClN3O3 and a molecular weight of 323.78 g/mol. Its IUPAC name is propan-2-yl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate
PubChem CID167021359
Molecular FormulaC15H18ClN3O3
Molecular Weight323.78 g/mol
Exact Mass323.10
IUPAC Namepropan-2-yl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate
SMILESCC(C)OC(=O)c1ccc2nc(CCl)n(CC3CCO3)c2n1
InChIInChI=1S/C15H18ClN3O3/c1-9(2)22-15(20)12-4-3-11-14(18-12)19(13(7-16)17-11)8-10-5-6-21-10/h3-4,9-10H,5-8H2,1-2H3
InChIKeyGBYHJPLIPHKULK-UHFFFAOYSA-N
XLogP2.52
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate
CID 175841888
methyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate
CID 175368073
2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
CID 175368028
(E)-3-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid
CID 175517332
tert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
CID 155190558
tert-butyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 155090497
propan-2-yl 3-(oxetan-2-ylmethyl)-2-[1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]imidazo[4,5-b]pyridine-5-carboxylate
CID 167093607
methyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175589218
N-[2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetamide
CID 170428209
propan-2-yl 2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
CID 169080750
2-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]acetic acid
CID 174208014
2-[2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanoic acid
CID 175517448

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate?
The IUPAC name of propan-2-yl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate (CID 167021359) is propan-2-yl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate.
What is the SMILES notation for propan-2-yl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate?
The canonical SMILES for propan-2-yl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate is CC(C)OC(=O)c1ccc2nc(CCl)n(CC3CCO3)c2n1.
What is the InChIKey of propan-2-yl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate?
The InChIKey is GBYHJPLIPHKULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O3/c1-9(2)22-15(20)12-4-3-11-14(18-12)19(13(7-16)17-11)8-10-5-6-21-10/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of propan-2-yl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate?
propan-2-yl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate has a molecular weight of 323.78 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate is sourced from PubChem (CID 167021359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).