tert-butyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate

C10H14F2N2O2 — CID 74349844

IUPACtert-butyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1C#N
InChIInChI=1S/C10H14F2N2O2/c1-9(2,3)16-8(15)14-6-10(11,12)4-7(14)5-13/h7H,4,6H2,1-3H3
InChIKeyNZUSVVISTGILKC-UHFFFAOYSA-N
MW232.23 g/mol
LogP2.15
Rot. Bonds

About tert-butyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate

tert-butyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 74349844) has the molecular formula C10H14F2N2O2 and a molecular weight of 232.23 g/mol. Its IUPAC name is tert-butyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID74349844
Molecular FormulaC10H14F2N2O2
Molecular Weight232.23 g/mol
Exact Mass232.10
IUPAC Nametert-butyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1C#N
InChIInChI=1S/C10H14F2N2O2/c1-9(2,3)16-8(15)14-6-10(11,12)4-7(14)5-13/h7H,4,6H2,1-3H3
InChIKeyNZUSVVISTGILKC-UHFFFAOYSA-N
XLogP2.15
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-cyano-4,4-difluoropyrrolidine-1-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

tert-butyl (2S)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate
CID 165431148
tert-butyl (2R)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate
CID 163224641
tert-butyl 2-tert-butyl-4,4-difluoropyrrolidine-1-carboxylate
CID 58395160
tert-butyl 5-cyano-2,2-dimethylmorpholine-4-carboxylate
CID 155291753
4-(2-cyano-4,4-difluoropyrrolidin-1-yl)-4-oxobutanoic acid;ethane
CID 169106255
tert-butyl 2-(aminomethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 122411574
tert-butyl (2R)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 177223139
tert-butyl 4,4-difluoro-2-methylpyrrolidine-1-carboxylate;formic acid
CID 145420609
tert-butyl (2R)-2-cyanopiperidine-1-carboxylate
CID 7019482
2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 163321538
(2S)-1-[(2R)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
CID 154590815
tert-butyl N-[(1S)-1-amino-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]propan-2-yl]carbamate
CID 166069971

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate (CID 74349844) is tert-butyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)CC1C#N.
What is the InChIKey of tert-butyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is NZUSVVISTGILKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N2O2/c1-9(2,3)16-8(15)14-6-10(11,12)4-7(14)5-13/h7H,4,6H2,1-3H3.
What are the key properties of tert-butyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 232.23 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 74349844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).