tert-butyl (2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidine-1-carboxylate

C12H20F2N2O3 — CID 25178383

IUPACtert-butyl (2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidine-1-carboxylate
SMILESCN(C)C(=O)[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20F2N2O3/c1-11(2,3)19-10(18)16-7-12(13,14)6-8(16)9(17)15(4)5/h8H,6-7H2,1-5H3/t8-/m0/s1
InChIKeyDNKIJFBTCHOKRC-QMMMGPOBSA-N
MW278.30 g/mol
LogP1.72
Rot. Bonds1

About tert-butyl (2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidine-1-carboxylate

tert-butyl (2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 25178383) has the molecular formula C12H20F2N2O3 and a molecular weight of 278.30 g/mol. Its IUPAC name is tert-butyl (2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID25178383
Molecular FormulaC12H20F2N2O3
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Nametert-butyl (2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidine-1-carboxylate
SMILESCN(C)C(=O)[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20F2N2O3/c1-11(2,3)19-10(18)16-7-12(13,14)6-8(16)9(17)15(4)5/h8H,6-7H2,1-5H3/t8-/m0/s1
InChIKeyDNKIJFBTCHOKRC-QMMMGPOBSA-N
XLogP1.72
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-tert-Butyl 2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 21080215
tert-butyl (S)-2-carbamoylpyrrolidine-1-carboxylate
CID 7019053
1,1-Dimethylethyl (2S)-2-[(methoxymethylamino)carbonyl]-1-pyrrolidinecarboxylate
CID 688298
D-1-N-Boc-prolinamide
CID 2756826
1,1-Dimethylethyl 2-(aminocarbonyl)-1-pyrrolidinecarboxylate
CID 3016886
tert-Butyl 2-(methoxy(methyl)carbamoyl)pyrrolidine-1-carboxylate
CID 3517120
Tert-butyl 4,4-difluoro-2-formylpyrrolidine-1-carboxylate
CID 23511694
1,1-Dimethylethyl (2S)-4,4-difluoro-2-formyl-1-pyrrolidinecarboxylate
CID 86635622
tert-butyl (2S)-4,4-difluoro-2-(methoxy(methyl)carbamoyl)pyrrolidine-1-carboxylate
CID 88005365
Tert-butyl 2-[methyl(3,3,3-trifluoropropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 53558431
Tert-butyl 2-(fluorocarbonyl)pyrrolidine-1-carboxylate
CID 14824272
tert-butyl (2S)-2-(tert-butylcarbamoyl)pyrrolidine-1-carboxylate
CID 677832

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidine-1-carboxylate (CID 25178383) is tert-butyl (2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidine-1-carboxylate is CN(C)C(=O)[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is DNKIJFBTCHOKRC-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H20F2N2O3/c1-11(2,3)19-10(18)16-7-12(13,14)6-8(16)9(17)15(4)5/h8H,6-7H2,1-5H3/t8-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 278.30 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 25178383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).