ethyl 4,4-difluoro-1-(2-methylpentan-3-yl)pyrrolidine-2-carboxylate

C13H23F2NO2 — CID 153225332

IUPACethyl 4,4-difluoro-1-(2-methylpentan-3-yl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CC(F)(F)CN1C(CC)C(C)C
InChIInChI=1S/C13H23F2NO2/c1-5-10(9(3)4)16-8-13(14,15)7-11(16)12(17)18-6-2/h9-11H,5-8H2,1-4H3
InChIKeyWOMBJYGKNUVCJO-UHFFFAOYSA-N
MW263.33 g/mol
LogP2.69
Rot. Bonds5

About ethyl 4,4-difluoro-1-(2-methylpentan-3-yl)pyrrolidine-2-carboxylate

ethyl 4,4-difluoro-1-(2-methylpentan-3-yl)pyrrolidine-2-carboxylate (PubChem CID 153225332) has the molecular formula C13H23F2NO2 and a molecular weight of 263.33 g/mol. Its IUPAC name is ethyl 4,4-difluoro-1-(2-methylpentan-3-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,4-difluoro-1-(2-methylpentan-3-yl)pyrrolidine-2-carboxylate
PubChem CID153225332
Molecular FormulaC13H23F2NO2
Molecular Weight263.33 g/mol
Exact Mass263.17
IUPAC Nameethyl 4,4-difluoro-1-(2-methylpentan-3-yl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CC(F)(F)CN1C(CC)C(C)C
InChIInChI=1S/C13H23F2NO2/c1-5-10(9(3)4)16-8-13(14,15)7-11(16)12(17)18-6-2/h9-11H,5-8H2,1-4H3
InChIKeyWOMBJYGKNUVCJO-UHFFFAOYSA-N
XLogP2.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl (S)-(-)-1-Ethyl-2-pyrrolidinecarboxylate
CID 10942897
Ethyl (R)-(+)-1-Ethyl-2-pyrrolidinecarboxylate
CID 44630281
2,2,2-trifluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 155542762
2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 155549249
Methyl (2S,4S)-1-Boc-4-trifluoromethylpyrrolidine-2-carboxylate
CID 34174919
1-tert-Butyl 2-ethyl 3,3-difluoropyrrolidine-1,2-dicarboxylate
CID 118865518
N-(Heptafluorobutyryl)proline propyl ester
CID 622261
l-Proline, n-pentafluoropropionyl-, ethyl ester
CID 12647424
l-Proline, n-heptafluorobutyryl-, isobutyl ester
CID 13743524
l-Proline, n-pentafluoropropionyl-, propyl ester
CID 13783292
1-(Trifluoroacetyl)-L-proline butyl ester
CID 13783332
l-Proline, n-pentafluoropropionyl-, butyl ester
CID 85984511

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-difluoro-1-(2-methylpentan-3-yl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 4,4-difluoro-1-(2-methylpentan-3-yl)pyrrolidine-2-carboxylate (CID 153225332) is ethyl 4,4-difluoro-1-(2-methylpentan-3-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 4,4-difluoro-1-(2-methylpentan-3-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 4,4-difluoro-1-(2-methylpentan-3-yl)pyrrolidine-2-carboxylate is CCOC(=O)C1CC(F)(F)CN1C(CC)C(C)C.
What is the InChIKey of ethyl 4,4-difluoro-1-(2-methylpentan-3-yl)pyrrolidine-2-carboxylate?
The InChIKey is WOMBJYGKNUVCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO2/c1-5-10(9(3)4)16-8-13(14,15)7-11(16)12(17)18-6-2/h9-11H,5-8H2,1-4H3.
What are the key properties of ethyl 4,4-difluoro-1-(2-methylpentan-3-yl)pyrrolidine-2-carboxylate?
ethyl 4,4-difluoro-1-(2-methylpentan-3-yl)pyrrolidine-2-carboxylate has a molecular weight of 263.33 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-difluoro-1-(2-methylpentan-3-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 153225332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).