tert-butyl (2S)-4,4-difluoro-2-propan-2-ylpyrrolidine-1-carboxylate

C12H21F2NO2 — CID 59458527

IUPACtert-butyl (2S)-4,4-difluoro-2-propan-2-ylpyrrolidine-1-carboxylate
SMILESCC(C)[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21F2NO2/c1-8(2)9-6-12(13,14)7-15(9)10(16)17-11(3,4)5/h8-9H,6-7H2,1-5H3/t9-/m0/s1
InChIKeyOPSSLASIXJHFRC-VIFPVBQESA-N
MW249.30 g/mol
LogP3.29
Rot. Bonds1

About tert-butyl (2S)-4,4-difluoro-2-propan-2-ylpyrrolidine-1-carboxylate

tert-butyl (2S)-4,4-difluoro-2-propan-2-ylpyrrolidine-1-carboxylate (PubChem CID 59458527) has the molecular formula C12H21F2NO2 and a molecular weight of 249.30 g/mol. Its IUPAC name is tert-butyl (2S)-4,4-difluoro-2-propan-2-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4,4-difluoro-2-propan-2-ylpyrrolidine-1-carboxylate
PubChem CID59458527
Molecular FormulaC12H21F2NO2
Molecular Weight249.30 g/mol
Exact Mass249.15
IUPAC Nametert-butyl (2S)-4,4-difluoro-2-propan-2-ylpyrrolidine-1-carboxylate
SMILESCC(C)[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21F2NO2/c1-8(2)9-6-12(13,14)7-15(9)10(16)17-11(3,4)5/h8-9H,6-7H2,1-5H3/t9-/m0/s1
InChIKeyOPSSLASIXJHFRC-VIFPVBQESA-N
XLogP3.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-Butyl (2S,5S)-2,5-dimethylpyrrolidine-1-carboxylate
CID 71310640
Tert-butyl 1-(difluoromethyl)-2-azabicyclo(2.1.1)hexane-2-carboxylate
CID 165941182
Tert-butyl 1-(trifluoromethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 165943787
Tert-butyl 2,5-dimethylpyrrolidine-1-carboxylate
CID 15587542
Tert-butyl 6,6-difluoro-2-azabicyclo(3.1.0)hexane-2-carboxylate
CID 71755802
Tert-butyl 2-(cyanomethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 89852834
(S)-tert-Butyl 2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 86586409
Tert-butyl 3-(difluoromethyl)pyrrolidine-1-carboxylate
CID 117774488
tert-Butyl (3S)-3-(difluoromethyl)pyrrolidine-1-carboxylate
CID 156493977
tert-Butyl (2S,4S)-2-(aminomethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 138991011
Tert-butyl 1,1-difluoro-4-azaspiro[2.4]heptane-4-carboxylate
CID 177788443
tert-butyl (2S)-2-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-1-carboxylate
CID 134962312

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4,4-difluoro-2-propan-2-ylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4,4-difluoro-2-propan-2-ylpyrrolidine-1-carboxylate (CID 59458527) is tert-butyl (2S)-4,4-difluoro-2-propan-2-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4,4-difluoro-2-propan-2-ylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4,4-difluoro-2-propan-2-ylpyrrolidine-1-carboxylate is CC(C)[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4,4-difluoro-2-propan-2-ylpyrrolidine-1-carboxylate?
The InChIKey is OPSSLASIXJHFRC-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21F2NO2/c1-8(2)9-6-12(13,14)7-15(9)10(16)17-11(3,4)5/h8-9H,6-7H2,1-5H3/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-4,4-difluoro-2-propan-2-ylpyrrolidine-1-carboxylate?
tert-butyl (2S)-4,4-difluoro-2-propan-2-ylpyrrolidine-1-carboxylate has a molecular weight of 249.30 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4,4-difluoro-2-propan-2-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 59458527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).