benzyl (3R)-3-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidine-1-carboxylate

C20H21ClN4O2 — CID 97166677

IUPACbenzyl (3R)-3-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H](Cn2c(CCl)nc3cccnc32)C1
InChIInChI=1S/C20H21ClN4O2/c21-11-18-23-17-7-4-9-22-19(17)25(18)13-16-8-10-24(12-16)20(26)27-14-15-5-2-1-3-6-15/h1-7,9,16H,8,10-14H2/t16-/m0/s1
InChIKeyFGJBIYASQDREPB-INIZCTEOSA-N
MW384.87 g/mol
LogP3.83
Rot. Bonds5

About benzyl (3R)-3-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidine-1-carboxylate

benzyl (3R)-3-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 97166677) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is benzyl (3R)-3-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID97166677
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Namebenzyl (3R)-3-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H](Cn2c(CCl)nc3cccnc32)C1
InChIInChI=1S/C20H21ClN4O2/c21-11-18-23-17-7-4-9-22-19(17)25(18)13-16-8-10-24(12-16)20(26)27-14-15-5-2-1-3-6-15/h1-7,9,16H,8,10-14H2/t16-/m0/s1
InChIKeyFGJBIYASQDREPB-INIZCTEOSA-N
XLogP3.83
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-[[2-(hydroxymethyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidine-1-carboxylate
CID 71649918
benzyl 2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidine-1-carboxylate
CID 71646548
benzyl 3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 71649890
tert-butyl 3-[[2-(hydroxymethyl)imidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidine-1-carboxylate
CID 71630129
benzyl (3R)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 97169469
benzyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 71648730
2-(chloromethyl)-3-[(1-methylpiperidin-3-yl)methyl]imidazo[4,5-b]pyridine
CID 79294526
benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71646510
benzyl (3R)-3-(2-acetylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 97170825
benzyl 4-(2-acetylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 71628881
benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 96555481
benzyl (3R)-3-(3-chloropropyl)piperidine-1-carboxylate
CID 97166701

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidine-1-carboxylate (CID 97166677) is benzyl (3R)-3-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CC[C@H](Cn2c(CCl)nc3cccnc32)C1.
What is the InChIKey of benzyl (3R)-3-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is FGJBIYASQDREPB-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c21-11-18-23-17-7-4-9-22-19(17)25(18)13-16-8-10-24(12-16)20(26)27-14-15-5-2-1-3-6-15/h1-7,9,16H,8,10-14H2/t16-/m0/s1.
What are the key properties of benzyl (3R)-3-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidine-1-carboxylate?
benzyl (3R)-3-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 384.87 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97166677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).