benzyl (2S,5R)-5-cyanopyrrolidine-2-carboxylate

C13H14N2O2 — CID 123705282

IUPACbenzyl (2S,5R)-5-cyanopyrrolidine-2-carboxylate
SMILESN#C[C@H]1CC[C@@H](C(=O)OCc2ccccc2)N1
InChIInChI=1S/C13H14N2O2/c14-8-11-6-7-12(15-11)13(16)17-9-10-4-2-1-3-5-10/h1-5,11-12,15H,6-7,9H2/t11-,12+/m1/s1
InChIKeyLEIZOLSTORKWCI-NEPJUHHUSA-N
MW230.27 g/mol
LogP1.37
Rot. Bonds3

About benzyl (2S,5R)-5-cyanopyrrolidine-2-carboxylate

benzyl (2S,5R)-5-cyanopyrrolidine-2-carboxylate (PubChem CID 123705282) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is benzyl (2S,5R)-5-cyanopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5R)-5-cyanopyrrolidine-2-carboxylate
PubChem CID123705282
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Namebenzyl (2S,5R)-5-cyanopyrrolidine-2-carboxylate
SMILESN#C[C@H]1CC[C@@H](C(=O)OCc2ccccc2)N1
InChIInChI=1S/C13H14N2O2/c14-8-11-6-7-12(15-11)13(16)17-9-10-4-2-1-3-5-10/h1-5,11-12,15H,6-7,9H2/t11-,12+/m1/s1
InChIKeyLEIZOLSTORKWCI-NEPJUHHUSA-N
XLogP1.37
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2R,6S)-6-methylpiperidine-2-carboxylate
CID 788180
benzyl 2-[[(6S)-6-cyanopiperidin-3-yl]amino]acetate
CID 156834359
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl (4S)-2-oxo-1,3-oxazinane-4-carboxylate
CID 59668959
benzyl 1,4,5,6-tetrahydropyrimidine-6-carboxylate
CID 146186977
benzyl (2R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;benzyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 161397134
benzyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 176974186
benzyl 1-cyanopiperidine-4-carboxylate
CID 156541326
benzyl (4R)-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 50999035
benzyl (2S,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride
CID 22309109
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl (1S)-2-oxocyclobutane-1-carboxylate
CID 66868456

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-5-cyanopyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S,5R)-5-cyanopyrrolidine-2-carboxylate (CID 123705282) is benzyl (2S,5R)-5-cyanopyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,5R)-5-cyanopyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S,5R)-5-cyanopyrrolidine-2-carboxylate is N#C[C@H]1CC[C@@H](C(=O)OCc2ccccc2)N1.
What is the InChIKey of benzyl (2S,5R)-5-cyanopyrrolidine-2-carboxylate?
The InChIKey is LEIZOLSTORKWCI-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H14N2O2/c14-8-11-6-7-12(15-11)13(16)17-9-10-4-2-1-3-5-10/h1-5,11-12,15H,6-7,9H2/t11-,12+/m1/s1.
What are the key properties of benzyl (2S,5R)-5-cyanopyrrolidine-2-carboxylate?
benzyl (2S,5R)-5-cyanopyrrolidine-2-carboxylate has a molecular weight of 230.27 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R)-5-cyanopyrrolidine-2-carboxylate is sourced from PubChem (CID 123705282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).