tert-butyl (2R)-1-(2-cyanoethyl)pyrrolidine-2-carboxylate

C12H20N2O2 — CID 80709651

IUPACtert-butyl (2R)-1-(2-cyanoethyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCN1CCC#N
InChIInChI=1S/C12H20N2O2/c1-12(2,3)16-11(15)10-6-4-8-14(10)9-5-7-13/h10H,4-6,8-9H2,1-3H3/t10-/m1/s1
InChIKeyFSLMODKGFGBOLD-SNVBAGLBSA-N
MW224.30 g/mol
LogP1.71
Rot. Bonds3

About tert-butyl (2R)-1-(2-cyanoethyl)pyrrolidine-2-carboxylate

tert-butyl (2R)-1-(2-cyanoethyl)pyrrolidine-2-carboxylate (PubChem CID 80709651) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is tert-butyl (2R)-1-(2-cyanoethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-(2-cyanoethyl)pyrrolidine-2-carboxylate
PubChem CID80709651
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Nametert-butyl (2R)-1-(2-cyanoethyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCN1CCC#N
InChIInChI=1S/C12H20N2O2/c1-12(2,3)16-11(15)10-6-4-8-14(10)9-5-7-13/h10H,4-6,8-9H2,1-3H3/t10-/m1/s1
InChIKeyFSLMODKGFGBOLD-SNVBAGLBSA-N
XLogP1.71
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 1-propylpyrrolidine-2-carboxylate
CID 23383587
tert-butyl (2S)-1-butylpyrrolidine-2-carboxylate
CID 81002235
tert-butyl (2S)-1-(3-amino-3-oxopropyl)pyrrolidine-2-carboxylate
CID 81001922
tert-butyl (2R)-1-nonylpyrrolidine-2-carboxylate
CID 115537600
tert-butyl (2R)-1-(aminomethyl)pyrrolidine-2-carboxylate
CID 93046631
tert-butyl (2R)-1-(3-methoxy-3-methylbutyl)pyrrolidine-2-carboxylate
CID 102977800
tert-butyl (2S)-1-but-3-enylpyrrolidine-2-carboxylate
CID 81002810
tert-butyl (2R)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2-carboxylate
CID 80709141
tert-butyl (2R)-1-(cyclopropylmethyl)pyrrolidine-2-carboxylate
CID 81002802
tert-butyl (2R)-1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carboxylate
CID 115537592
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]acetic acid
CID 67010129
2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]acetic acid
CID 67010126

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-(2-cyanoethyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R)-1-(2-cyanoethyl)pyrrolidine-2-carboxylate (CID 80709651) is tert-butyl (2R)-1-(2-cyanoethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-(2-cyanoethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-(2-cyanoethyl)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@H]1CCCN1CCC#N.
What is the InChIKey of tert-butyl (2R)-1-(2-cyanoethyl)pyrrolidine-2-carboxylate?
The InChIKey is FSLMODKGFGBOLD-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-12(2,3)16-11(15)10-6-4-8-14(10)9-5-7-13/h10H,4-6,8-9H2,1-3H3/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-1-(2-cyanoethyl)pyrrolidine-2-carboxylate?
tert-butyl (2R)-1-(2-cyanoethyl)pyrrolidine-2-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-(2-cyanoethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 80709651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).