tert-butyl 3,3-difluoropyrrolidine-1-carboxylate

C9H15F2NO2 — CID 18542424

IUPACtert-butyl 3,3-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C1
InChIInChI=1S/C9H15F2NO2/c1-8(2,3)14-7(13)12-5-4-9(10,11)6-12/h4-6H2,1-3H3
InChIKeyULFWNKDACVUZOD-UHFFFAOYSA-N
MW207.22 g/mol
LogP2.26
Rot. Bonds

About tert-butyl 3,3-difluoropyrrolidine-1-carboxylate

tert-butyl 3,3-difluoropyrrolidine-1-carboxylate (PubChem CID 18542424) has the molecular formula C9H15F2NO2 and a molecular weight of 207.22 g/mol. Its IUPAC name is tert-butyl 3,3-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoropyrrolidine-1-carboxylate
PubChem CID18542424
Molecular FormulaC9H15F2NO2
Molecular Weight207.22 g/mol
Exact Mass207.11
IUPAC Nametert-butyl 3,3-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C1
InChIInChI=1S/C9H15F2NO2/c1-8(2,3)14-7(13)12-5-4-9(10,11)6-12/h4-6H2,1-3H3
InChIKeyULFWNKDACVUZOD-UHFFFAOYSA-N
XLogP2.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3,3-difluoroazepane-1-carboxylate
CID 67979523
acetylene;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;methyl formate
CID 143752106
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292
tert-butyl (3S)-3-ethynyl-3-fluoropyrrolidine-1-carboxylate
CID 171934896
tert-butyl 3-fluoro-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 171704383
tert-butyl (3R)-3-fluoro-3-formylpyrrolidine-1-carboxylate
CID 124562501
tert-butyl 3,3-difluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate
CID 129320031
1-O-tert-butyl 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate
CID 86685754
tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate;methanol
CID 156848744
tert-butyl (3S)-3-fluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 156538802
tert-butyl 3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71630502
tert-butyl 7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 118994126

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoropyrrolidine-1-carboxylate (CID 18542424) is tert-butyl 3,3-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(F)C1.
What is the InChIKey of tert-butyl 3,3-difluoropyrrolidine-1-carboxylate?
The InChIKey is ULFWNKDACVUZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO2/c1-8(2,3)14-7(13)12-5-4-9(10,11)6-12/h4-6H2,1-3H3.
What are the key properties of tert-butyl 3,3-difluoropyrrolidine-1-carboxylate?
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate has a molecular weight of 207.22 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 18542424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).