tert-butyl 4-cyanopyrrolidine-2-carboxylate

C10H16N2O2 — CID 131739554

IUPACtert-butyl 4-cyanopyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(C#N)CN1
InChIInChI=1S/C10H16N2O2/c1-10(2,3)14-9(13)8-4-7(5-11)6-12-8/h7-8,12H,4,6H2,1-3H3
InChIKeyWNGXQIGWLCHWRR-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.83
Rot. Bonds1

About tert-butyl 4-cyanopyrrolidine-2-carboxylate

tert-butyl 4-cyanopyrrolidine-2-carboxylate (PubChem CID 131739554) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is tert-butyl 4-cyanopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-cyanopyrrolidine-2-carboxylate
PubChem CID131739554
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Nametert-butyl 4-cyanopyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(C#N)CN1
InChIInChI=1S/C10H16N2O2/c1-10(2,3)14-9(13)8-4-7(5-11)6-12-8/h7-8,12H,4,6H2,1-3H3
InChIKeyWNGXQIGWLCHWRR-UHFFFAOYSA-N
XLogP0.83
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-cyanopyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ditert-butyl (2R,4S)-pyrrolidine-2,4-dicarboxylate
CID 15283651
tert-butyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 171397238
tert-butyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 164886554
5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 67042420
tert-butyl (2S)-4-methoxypyrrolidine-2-carboxylate
CID 54187646
2-O-tert-butyl 4-O-methyl pyrrolidine-2,4-dicarboxylate
CID 73094768
tert-butyl 4-(sulfanylcarbamoyl)pyrrolidine-2-carboxylate
CID 141022462
(2-methylpropan-2-yl)oxycarbonyl 4-hydroxypyrrolidine-2-carboxylate
CID 23164484
tert-butyl 5-fluoropiperidine-2-carboxylate
CID 57018078
tert-butyl (2S,4S)-4-hydroxypiperidine-2-carboxylate
CID 96845258
tert-butyl (2R)-azetidine-2-carboxylate;hydrochloride
CID 146049865
tert-butyl 2-aza-5-silaspiro[4.4]nonane-3-carboxylate
CID 131482119

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyanopyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 4-cyanopyrrolidine-2-carboxylate (CID 131739554) is tert-butyl 4-cyanopyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 4-cyanopyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 4-cyanopyrrolidine-2-carboxylate is CC(C)(C)OC(=O)C1CC(C#N)CN1.
What is the InChIKey of tert-butyl 4-cyanopyrrolidine-2-carboxylate?
The InChIKey is WNGXQIGWLCHWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-10(2,3)14-9(13)8-4-7(5-11)6-12-8/h7-8,12H,4,6H2,1-3H3.
What are the key properties of tert-butyl 4-cyanopyrrolidine-2-carboxylate?
tert-butyl 4-cyanopyrrolidine-2-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyanopyrrolidine-2-carboxylate is sourced from PubChem (CID 131739554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).