benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate

C18H17ClN4O2 — CID 86720301

IUPACbenzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1c1ncc2c(Cl)nccn12
InChIInChI=1S/C18H17ClN4O2/c19-16-15-11-21-17(22(15)10-8-20-16)14-7-4-9-23(14)18(24)25-12-13-5-2-1-3-6-13/h1-3,5-6,8,10-11,14H,4,7,9,12H2/t14-/m0/s1
InChIKeyCVBYUIZTUMXADS-AWEZNQCLSA-N
MW356.81 g/mol
LogP3.86
Rot. Bonds3

About benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate

benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate (PubChem CID 86720301) has the molecular formula C18H17ClN4O2 and a molecular weight of 356.81 g/mol. Its IUPAC name is benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
PubChem CID86720301
Molecular FormulaC18H17ClN4O2
Molecular Weight356.81 g/mol
Exact Mass356.10
IUPAC Namebenzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1c1ncc2c(Cl)nccn12
InChIInChI=1S/C18H17ClN4O2/c19-16-15-11-21-17(22(15)10-8-20-16)14-7-4-9-23(14)18(24)25-12-13-5-2-1-3-6-13/h1-3,5-6,8,10-11,14H,4,7,9,12H2/t14-/m0/s1
InChIKeyCVBYUIZTUMXADS-AWEZNQCLSA-N
XLogP3.86
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate (CID 86720301) is benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@H]1c1ncc2c(Cl)nccn12.
What is the InChIKey of benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate?
The InChIKey is CVBYUIZTUMXADS-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17ClN4O2/c19-16-15-11-21-17(22(15)10-8-20-16)14-7-4-9-23(14)18(24)25-12-13-5-2-1-3-6-13/h1-3,5-6,8,10-11,14H,4,7,9,12H2/t14-/m0/s1.
What are the key properties of benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate?
benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate has a molecular weight of 356.81 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 86720301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).