benzyl 4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate

C15H18N2O3 — CID 20723868

IUPACbenzyl 4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOCC1CC(C#N)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H18N2O3/c1-19-11-14-7-13(8-16)9-17(14)15(18)20-10-12-5-3-2-4-6-12/h2-6,13-14H,7,9-11H2,1H3
InChIKeyHJCNJSLXKOUGLX-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.18
Rot. Bonds4

About benzyl 4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate

benzyl 4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 20723868) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is benzyl 4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate
PubChem CID20723868
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Namebenzyl 4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOCC1CC(C#N)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H18N2O3/c1-19-11-14-7-13(8-16)9-17(14)15(18)20-10-12-5-3-2-4-6-12/h2-6,13-14H,7,9-11H2,1H3
InChIKeyHJCNJSLXKOUGLX-UHFFFAOYSA-N
XLogP2.18
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-benzyl 2-O-ethyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate
CID 18391505
benzyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 58778890
benzyl 4-cyano-2-methylpiperidine-1-carboxylate
CID 22248395
benzyl 4-cyano-3-(methoxymethyl)piperazine-1-carboxylate
CID 118047052
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
benzyl 2-(methoxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 20723867
3-O-benzyl 1-O-tert-butyl 5-(methoxymethyl)pyrrolidine-1,3-dicarboxylate
CID 20723877
benzyl 2-(methoxymethyl)piperazine-1-carboxylate
CID 141396583
benzyl 2-(methoxymethyl)-4,4-diphenylpyrrolidine-1-carboxylate
CID 46945317
benzyl (1R,5R)-3-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043320
benzyl (2S)-2-cyanopiperidine-1-carboxylate
CID 27281979
benzyl 2-(aminomethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 150434246

Frequently Asked Questions

What is the IUPAC name of benzyl 4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate (CID 20723868) is benzyl 4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate is COCC1CC(C#N)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is HJCNJSLXKOUGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-19-11-14-7-13(8-16)9-17(14)15(18)20-10-12-5-3-2-4-6-12/h2-6,13-14H,7,9-11H2,1H3.
What are the key properties of benzyl 4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate?
benzyl 4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 20723868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).