tert-butyl 3-cyano-3-pyridin-4-ylpyrrolidine-1-carboxylate

C15H19N3O2 — CID 22236898

IUPACtert-butyl 3-cyano-3-pyridin-4-ylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(c2ccncc2)C1
InChIInChI=1S/C15H19N3O2/c1-14(2,3)20-13(19)18-9-6-15(10-16,11-18)12-4-7-17-8-5-12/h4-5,7-8H,6,9,11H2,1-3H3
InChIKeyAWGIVTSINRPYCM-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.48
Rot. Bonds1

About tert-butyl 3-cyano-3-pyridin-4-ylpyrrolidine-1-carboxylate

tert-butyl 3-cyano-3-pyridin-4-ylpyrrolidine-1-carboxylate (PubChem CID 22236898) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is tert-butyl 3-cyano-3-pyridin-4-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyano-3-pyridin-4-ylpyrrolidine-1-carboxylate
PubChem CID22236898
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Nametert-butyl 3-cyano-3-pyridin-4-ylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(c2ccncc2)C1
InChIInChI=1S/C15H19N3O2/c1-14(2,3)20-13(19)18-9-6-15(10-16,11-18)12-4-7-17-8-5-12/h4-5,7-8H,6,9,11H2,1-3H3
InChIKeyAWGIVTSINRPYCM-UHFFFAOYSA-N
XLogP2.48
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-cyano-4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate;ethane
CID 144802299
tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
CID 53439111
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 103719549
tert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate
CID 156587453
1-O-tert-butyl 4-O-ethyl 4-pyridin-4-ylpiperidine-1,4-dicarboxylate
CID 58993693
tert-butyl (3R)-3-amino-3-cyanopyrrolidine-1-carboxylate
CID 86330831
tert-butyl (3S)-3-cyano-3-trimethylsilyloxypyrrolidine-1-carboxylate
CID 124637594
tert-butyl (3R)-3-cyano-3-trimethylsilyloxypyrrolidine-1-carboxylate
CID 124637593
tert-butyl (3S)-3-cyano-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 125129469
tert-butyl 4-cyano-4-[4-[(E)-4-ethoxy-3,4-dioxobut-1-enyl]phenyl]piperidine-1-carboxylate
CID 126742922
tert-butyl 4-hydroxy-4-(2-pyridin-4-ylethenyl)piperidine-1-carboxylate
CID 67217796
tert-butyl 3-cyano-3-formylpyrrolidine-1-carboxylate
CID 130067975

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyano-3-pyridin-4-ylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-cyano-3-pyridin-4-ylpyrrolidine-1-carboxylate (CID 22236898) is tert-butyl 3-cyano-3-pyridin-4-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-cyano-3-pyridin-4-ylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-cyano-3-pyridin-4-ylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#N)(c2ccncc2)C1.
What is the InChIKey of tert-butyl 3-cyano-3-pyridin-4-ylpyrrolidine-1-carboxylate?
The InChIKey is AWGIVTSINRPYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-14(2,3)20-13(19)18-9-6-15(10-16,11-18)12-4-7-17-8-5-12/h4-5,7-8H,6,9,11H2,1-3H3.
What are the key properties of tert-butyl 3-cyano-3-pyridin-4-ylpyrrolidine-1-carboxylate?
tert-butyl 3-cyano-3-pyridin-4-ylpyrrolidine-1-carboxylate has a molecular weight of 273.34 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyano-3-pyridin-4-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 22236898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).