2,2-difluoropropyl 3-cyano-4-propan-2-ylpiperidine-1-carboxylate

C13H20F2N2O2 — CID 164967916

IUPAC2,2-difluoropropyl 3-cyano-4-propan-2-ylpiperidine-1-carboxylate
SMILESCC(C)C1CCN(C(=O)OCC(C)(F)F)CC1C#N
InChIInChI=1S/C13H20F2N2O2/c1-9(2)11-4-5-17(7-10(11)6-16)12(18)19-8-13(3,14)15/h9-11H,4-5,7-8H2,1-3H3
InChIKeyVRPVOVAOTQTTTD-UHFFFAOYSA-N
MW274.31 g/mol
LogP2.90
Rot. Bonds3

About 2,2-difluoropropyl 3-cyano-4-propan-2-ylpiperidine-1-carboxylate

2,2-difluoropropyl 3-cyano-4-propan-2-ylpiperidine-1-carboxylate (PubChem CID 164967916) has the molecular formula C13H20F2N2O2 and a molecular weight of 274.31 g/mol. Its IUPAC name is 2,2-difluoropropyl 3-cyano-4-propan-2-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoropropyl 3-cyano-4-propan-2-ylpiperidine-1-carboxylate
PubChem CID164967916
Molecular FormulaC13H20F2N2O2
Molecular Weight274.31 g/mol
Exact Mass274.15
IUPAC Name2,2-difluoropropyl 3-cyano-4-propan-2-ylpiperidine-1-carboxylate
SMILESCC(C)C1CCN(C(=O)OCC(C)(F)F)CC1C#N
InChIInChI=1S/C13H20F2N2O2/c1-9(2)11-4-5-17(7-10(11)6-16)12(18)19-8-13(3,14)15/h9-11H,4-5,7-8H2,1-3H3
InChIKeyVRPVOVAOTQTTTD-UHFFFAOYSA-N
XLogP2.90
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,2-difluoropropyl 3-cyano-4-propan-2-ylpiperidine-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

butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate
CID 164981371
ethyl (3S,4S)-4-cyano-3-fluoropiperidine-1-carboxylate
CID 105452685
1-cyclopropylethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate
CID 164800735
2,2,2-trifluoroethyl 3-methylpyrrolidine-1-carboxylate
CID 62734498
3,3-dimethylbutyl 4-cyano-3-methylpiperidine-1-carboxylate
CID 167115899
tert-butyl (3R,4R)-3-amino-4-propan-2-ylpiperidine-1-carboxylate
CID 76844460
tert-butyl 3-cyano-4-hydroxypiperidine-1-carboxylate
CID 83670143
1-cyclopropylethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;3,3-difluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-difluorobutyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylbut-3-ynyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;1-fluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(1-methylcyclopropyl)methyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate
CID 165051757
(2,2-difluoro-3-hydroxypropyl) (3S)-3-cyanopiperidine-1-carboxylate
CID 129199259
methane;2,2,2-trichloroethyl 4-propan-2-ylpiperidine-1-carboxylate;2,2,2-trifluoroethyl 4-propan-2-ylpiperidine-1-carboxylate
CID 159828045
tert-butyl 4-cyano-3-hydroxypiperidine-1-carboxylate
CID 54013516
2-methylpropyl 3-cyano-4-hydroxypyrrolidine-1-carboxylate
CID 68806208

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl 3-cyano-4-propan-2-ylpiperidine-1-carboxylate?
The IUPAC name of 2,2-difluoropropyl 3-cyano-4-propan-2-ylpiperidine-1-carboxylate (CID 164967916) is 2,2-difluoropropyl 3-cyano-4-propan-2-ylpiperidine-1-carboxylate.
What is the SMILES notation for 2,2-difluoropropyl 3-cyano-4-propan-2-ylpiperidine-1-carboxylate?
The canonical SMILES for 2,2-difluoropropyl 3-cyano-4-propan-2-ylpiperidine-1-carboxylate is CC(C)C1CCN(C(=O)OCC(C)(F)F)CC1C#N.
What is the InChIKey of 2,2-difluoropropyl 3-cyano-4-propan-2-ylpiperidine-1-carboxylate?
The InChIKey is VRPVOVAOTQTTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O2/c1-9(2)11-4-5-17(7-10(11)6-16)12(18)19-8-13(3,14)15/h9-11H,4-5,7-8H2,1-3H3.
What are the key properties of 2,2-difluoropropyl 3-cyano-4-propan-2-ylpiperidine-1-carboxylate?
2,2-difluoropropyl 3-cyano-4-propan-2-ylpiperidine-1-carboxylate has a molecular weight of 274.31 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl 3-cyano-4-propan-2-ylpiperidine-1-carboxylate is sourced from PubChem (CID 164967916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).