1-O-tert-butyl 2-O-(6,6-difluorohexyl) pyrrolidine-1,2-dicarboxylate

C16H27F2NO4 — CID 171341999

IUPAC1-O-tert-butyl 2-O-(6,6-difluorohexyl) pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)OCCCCCC(F)F
InChIInChI=1S/C16H27F2NO4/c1-16(2,3)23-15(21)19-10-7-8-12(19)14(20)22-11-6-4-5-9-13(17)18/h12-13H,4-11H2,1-3H3
InChIKeyGHLYZZVLZPJGTQ-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.75
Rot. Bonds7

About 1-O-tert-butyl 2-O-(6,6-difluorohexyl) pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-(6,6-difluorohexyl) pyrrolidine-1,2-dicarboxylate (PubChem CID 171341999) has the molecular formula C16H27F2NO4 and a molecular weight of 335.39 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-(6,6-difluorohexyl) pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-(6,6-difluorohexyl) pyrrolidine-1,2-dicarboxylate
PubChem CID171341999
Molecular FormulaC16H27F2NO4
Molecular Weight335.39 g/mol
Exact Mass335.19
IUPAC Name1-O-tert-butyl 2-O-(6,6-difluorohexyl) pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)OCCCCCC(F)F
InChIInChI=1S/C16H27F2NO4/c1-16(2,3)23-15(21)19-10-7-8-12(19)14(20)22-11-6-4-5-9-13(17)18/h12-13H,4-11H2,1-3H3
InChIKeyGHLYZZVLZPJGTQ-UHFFFAOYSA-N
XLogP3.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Tert-butyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 394147
N-Boc-4,4-difluoro-L-proline methyl ester
CID 11129200
Boc-L-Pro-Ome
CID 1277666
Boc-DL-Proline ethyl ester
CID 12195585
Proline, trifluoroacetyl-isopropyl ester
CID 529799
rac-(2R,5S)-1-[(tert-butoxy)carbonyl]-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 124676266
1,2-Di-tert-butyl pyrrolidine-1,2-dicarboxylate
CID 11149935
(2S,4R)-1-tert-Butyl 2-methyl 4-fluoropyrrolidine-1,2-dicarboxylate
CID 11806976
1-Tert-butyl 2-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 53401926
(2R,4S)-1-[(tert-butoxy)carbonyl]-4-(difluoromethoxy)pyrrolidine-2-carboxylic acid
CID 124254058
(2S,4R)-1-((tert-butoxy)carbonyl)-4-(trifluoromethoxy)pyrrolidine-2-carboxylic acid
CID 137943762
2,2,2-trifluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 155542762

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-(6,6-difluorohexyl) pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-(6,6-difluorohexyl) pyrrolidine-1,2-dicarboxylate (CID 171341999) is 1-O-tert-butyl 2-O-(6,6-difluorohexyl) pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-(6,6-difluorohexyl) pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-(6,6-difluorohexyl) pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)OCCCCCC(F)F.
What is the InChIKey of 1-O-tert-butyl 2-O-(6,6-difluorohexyl) pyrrolidine-1,2-dicarboxylate?
The InChIKey is GHLYZZVLZPJGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F2NO4/c1-16(2,3)23-15(21)19-10-7-8-12(19)14(20)22-11-6-4-5-9-13(17)18/h12-13H,4-11H2,1-3H3.
What are the key properties of 1-O-tert-butyl 2-O-(6,6-difluorohexyl) pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-(6,6-difluorohexyl) pyrrolidine-1,2-dicarboxylate has a molecular weight of 335.39 g/mol, XLogP of 3.75, 7 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-(6,6-difluorohexyl) pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 171341999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).