decyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate

C18H28F5NO3 — CID 91735109

IUPACdecyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCOC(=O)C1CCCN1C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H28F5NO3/c1-2-3-4-5-6-7-8-9-13-27-15(25)14-11-10-12-24(14)16(26)17(19,20)18(21,22)23/h14H,2-13H2,1H3
InChIKeyVFMZYZJBMXRPJX-UHFFFAOYSA-N
MW401.42 g/mol
LogP4.86
Rot. Bonds11

About decyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate

decyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate (PubChem CID 91735109) has the molecular formula C18H28F5NO3 and a molecular weight of 401.42 g/mol. Its IUPAC name is decyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namedecyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate
PubChem CID91735109
Molecular FormulaC18H28F5NO3
Molecular Weight401.42 g/mol
Exact Mass401.20
IUPAC Namedecyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCOC(=O)C1CCCN1C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H28F5NO3/c1-2-3-4-5-6-7-8-9-13-27-15(25)14-11-10-12-24(14)16(26)17(19,20)18(21,22)23/h14H,2-13H2,1H3
InChIKeyVFMZYZJBMXRPJX-UHFFFAOYSA-N
XLogP4.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.86
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

Proline, trifluoroacetyl-isopropyl ester
CID 529799
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
N-Tfa-L-proline methyl ester
CID 14535250
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
L-Proline, N-(trifluoroacetyl)-, butyl ester
CID 13783332
l-Proline, n-pentafluoropropionyl-, butyl ester
CID 85984511
l-Proline, n-pentafluoropropionyl-, isobutyl ester
CID 86238558

Frequently Asked Questions

What is the IUPAC name of decyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of decyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate (CID 91735109) is decyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for decyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for decyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate is CCCCCCCCCCOC(=O)C1CCCN1C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of decyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate?
The InChIKey is VFMZYZJBMXRPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F5NO3/c1-2-3-4-5-6-7-8-9-13-27-15(25)14-11-10-12-24(14)16(26)17(19,20)18(21,22)23/h14H,2-13H2,1H3.
What are the key properties of decyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate?
decyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate has a molecular weight of 401.42 g/mol, XLogP of 4.86, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91735109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).