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

C13H23F2NO2 — CID 58395160

IUPACtert-butyl 2-tert-butyl-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1C(C)(C)C
InChIInChI=1S/C13H23F2NO2/c1-11(2,3)9-7-13(14,15)8-16(9)10(17)18-12(4,5)6/h9H,7-8H2,1-6H3
InChIKeyBRRFCDWDJXEYON-UHFFFAOYSA-N
MW263.33 g/mol
LogP3.68
Rot. Bonds

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

tert-butyl 2-tert-butyl-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 58395160) has the molecular formula C13H23F2NO2 and a molecular weight of 263.33 g/mol. Its IUPAC name is tert-butyl 2-tert-butyl-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-tert-butyl-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID58395160
Molecular FormulaC13H23F2NO2
Molecular Weight263.33 g/mol
Exact Mass263.17
IUPAC Nametert-butyl 2-tert-butyl-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1C(C)(C)C
InChIInChI=1S/C13H23F2NO2/c1-11(2,3)9-7-13(14,15)8-16(9)10(17)18-12(4,5)6/h9H,7-8H2,1-6H3
InChIKeyBRRFCDWDJXEYON-UHFFFAOYSA-N
XLogP3.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 2-tert-butyl-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 2-tert-butyl-5,5-difluoropiperidine-1-carboxylate
CID 168743098
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-(aminomethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 122411574
tert-butyl (2R)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 177223139
tert-butyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
CID 74349844
tert-butyl 4,4-difluoro-2-methylpyrrolidine-1-carboxylate;formic acid
CID 145420609
2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 163321538
(2-tert-butyl-4,4-difluoropyrrolidin-1-yl)-(4,4-difluorocyclohexyl)methanone
CID 67953155
tert-butyl 2-[(E)-2-bromoethenyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 165471052
1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 91825949
tert-butyl (2R)-4,4-difluoro-2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate
CID 118102925

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-tert-butyl-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-tert-butyl-4,4-difluoropyrrolidine-1-carboxylate (CID 58395160) is tert-butyl 2-tert-butyl-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-tert-butyl-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-tert-butyl-4,4-difluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)CC1C(C)(C)C.
What is the InChIKey of tert-butyl 2-tert-butyl-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is BRRFCDWDJXEYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO2/c1-11(2,3)9-7-13(14,15)8-16(9)10(17)18-12(4,5)6/h9H,7-8H2,1-6H3.
What are the key properties of tert-butyl 2-tert-butyl-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl 2-tert-butyl-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 263.33 g/mol, XLogP of 3.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-tert-butyl-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 58395160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).