methyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate

C14H16ClN3O3 — CID 175368073

IUPACmethyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate
SMILESCOC(=O)c1ccc2nc([C@H](C)Cl)n(CC3CCO3)c2n1
InChIInChI=1S/C14H16ClN3O3/c1-8(15)12-16-10-3-4-11(14(19)20-2)17-13(10)18(12)7-9-5-6-21-9/h3-4,8-9H,5-7H2,1-2H3/t8-,9?/m0/s1
InChIKeyOWZLNPGXVAWGOS-IENPIDJESA-N
MW309.75 g/mol
LogP2.31
Rot. Bonds4

About methyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate

methyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate (PubChem CID 175368073) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is methyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate
PubChem CID175368073
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Namemethyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate
SMILESCOC(=O)c1ccc2nc([C@H](C)Cl)n(CC3CCO3)c2n1
InChIInChI=1S/C14H16ClN3O3/c1-8(15)12-16-10-3-4-11(14(19)20-2)17-13(10)18(12)7-9-5-6-21-9/h3-4,8-9H,5-7H2,1-2H3/t8-,9?/m0/s1
InChIKeyOWZLNPGXVAWGOS-IENPIDJESA-N
XLogP2.31
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate with MolForge

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Related Compounds

2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
CID 175368028
propan-2-yl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate
CID 167021359
propan-2-yl 3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate
CID 175841888
6-bromo-2-(1-chloroethyl)-7-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
CID 175910441
CID 174010576
CID 174010576
methyl 1-[[(2S)-oxetan-2-yl]methyl]-2,3-dihydroimidazo[4,5-b]pyridine-5-carboxylate
CID 175899462
methyl 2-[[1-[6-[(4-chloro-2-fluorophenyl)methyl]pyridine-2-carbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
CID 167388913
methyl 3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]propanoate
CID 81136308
2-(1-chloroethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine
CID 81136315
2-(1-chloroethyl)-6-fluoro-1-(oxolan-2-ylmethyl)benzimidazole
CID 62378406
methyl 2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
CID 167388700
methyl 2-[[4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
CID 166935297

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate?
The IUPAC name of methyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate (CID 175368073) is methyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate is COC(=O)c1ccc2nc([C@H](C)Cl)n(CC3CCO3)c2n1.
What is the InChIKey of methyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate?
The InChIKey is OWZLNPGXVAWGOS-IENPIDJESA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-8(15)12-16-10-3-4-11(14(19)20-2)17-13(10)18(12)7-9-5-6-21-9/h3-4,8-9H,5-7H2,1-2H3/t8-,9?/m0/s1.
What are the key properties of methyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate?
methyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate has a molecular weight of 309.75 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate is sourced from PubChem (CID 175368073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).