butyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate

C13H16F7NO3 — CID 86238572

IUPACbutyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)C1CCCN1C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H16F7NO3/c1-2-3-7-24-9(22)8-5-4-6-21(8)10(23)11(14,15)12(16,17)13(18,19)20/h8H,2-7H2,1H3
InChIKeyBNFVCWZVOYWCDS-UHFFFAOYSA-N
MW367.26 g/mol
LogP3.15
Rot. Bonds6

About butyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate

butyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate (PubChem CID 86238572) has the molecular formula C13H16F7NO3 and a molecular weight of 367.26 g/mol. Its IUPAC name is butyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebutyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate
PubChem CID86238572
Molecular FormulaC13H16F7NO3
Molecular Weight367.26 g/mol
Exact Mass367.10
IUPAC Namebutyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)C1CCCN1C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H16F7NO3/c1-2-3-7-24-9(22)8-5-4-6-21(8)10(23)11(14,15)12(16,17)13(18,19)20/h8H,2-7H2,1H3
InChIKeyBNFVCWZVOYWCDS-UHFFFAOYSA-N
XLogP3.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.26
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Boc-4,4-difluoro-L-proline methyl ester
CID 11129200
Ethyl (S)-(-)-1-Ethyl-2-pyrrolidinecarboxylate
CID 10942897
Ethyl (R)-(+)-1-Ethyl-2-pyrrolidinecarboxylate
CID 44630281
(S)-Ethyl 1-acetylpyrrolidine-2-carboxylate
CID 969011
Proline, trifluoroacetyl-isopropyl ester
CID 529799
Methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
Methyl 1-acetylpyrrolidine-2-carboxylate
CID 550999
1-Tert-butyl 2-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 53401926
2,2,2-trifluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 155542762
2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 155549249
2-fluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 155555563
(2S)-1-(Perfluorobutanoyl)pyrrolidine-2-carboxylic acid
CID 14275154

Frequently Asked Questions

What is the IUPAC name of butyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of butyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate (CID 86238572) is butyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for butyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for butyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate is CCCCOC(=O)C1CCCN1C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of butyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate?
The InChIKey is BNFVCWZVOYWCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F7NO3/c1-2-3-7-24-9(22)8-5-4-6-21(8)10(23)11(14,15)12(16,17)13(18,19)20/h8H,2-7H2,1H3.
What are the key properties of butyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate?
butyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate has a molecular weight of 367.26 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 86238572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).