1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate

C12H19F2NO4 — CID 91825949

IUPAC1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19F2NO4/c1-5-18-9(16)8-6-12(13,14)7-15(8)10(17)19-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyCMNMGOSQTYXYGN-QMMMGPOBSA-N
MW279.28 g/mol
LogP2.19
Rot. Bonds2

About 1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate (PubChem CID 91825949) has the molecular formula C12H19F2NO4 and a molecular weight of 279.28 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
PubChem CID91825949
Molecular FormulaC12H19F2NO4
Molecular Weight279.28 g/mol
Exact Mass279.13
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19F2NO4/c1-5-18-9(16)8-6-12(13,14)7-15(8)10(17)19-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyCMNMGOSQTYXYGN-QMMMGPOBSA-N
XLogP2.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

lithium;5-O-tert-butyl 6-O-ethyl 5-azaspiro[2.4]heptane-5,6-dicarboxylate;5-O-tert-butyl 6-O-ethyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;ethane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;hydroxide;hydrate
CID 158104124
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 118477918
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614
tert-butyl 2-(aminomethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 122411574
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(2-methylsulfonyloxyethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 169197747
tert-butyl 2-[(2-ethoxy-2-oxoethoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 134533962
1-O-tert-butyl 2-O-ethyl 5-sulfanylpyrrolidine-1,2-dicarboxylate
CID 150368389
1-O-tert-butyl 2-O-ethyl 5-fluoropiperidine-1,2-dicarboxylate
CID 83855010
5-O-tert-butyl 6-O-(2-methylpropyl) 5-azaspiro[2.4]heptane-5,6-dicarboxylate
CID 123726934
1-O-tert-butyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2R)-4,4-difluoropyrrolidine-2-carboxylate
CID 158689943
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 12709318
tert-butyl 2-tert-butyl-4,4-difluoropyrrolidine-1-carboxylate
CID 58395160

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate (CID 91825949) is 1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate?
The InChIKey is CMNMGOSQTYXYGN-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19F2NO4/c1-5-18-9(16)8-6-12(13,14)7-15(8)10(17)19-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate has a molecular weight of 279.28 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 91825949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).