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

C24H40F5NO3 — CID 91735110

IUPAChexadecyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H40F5NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-33-21(31)20-17-16-18-30(20)22(32)23(25,26)24(27,28)29/h20H,2-19H2,1H3
InChIKeyCUILNOVKISAVKP-UHFFFAOYSA-N
MW485.58 g/mol
LogP7.20
Rot. Bonds17

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

hexadecyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate (PubChem CID 91735110) has the molecular formula C24H40F5NO3 and a molecular weight of 485.58 g/mol. Its IUPAC name is hexadecyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namehexadecyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate
PubChem CID91735110
Molecular FormulaC24H40F5NO3
Molecular Weight485.58 g/mol
Exact Mass485.29
IUPAC Namehexadecyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H40F5NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-33-21(31)20-17-16-18-30(20)22(32)23(25,26)24(27,28)29/h20H,2-19H2,1H3
InChIKeyCUILNOVKISAVKP-UHFFFAOYSA-N
XLogP7.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 57.20
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

1-Acetyl-4-acetoxyproline, cetyl ester
CID 101603178
2,2,2-trifluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 155542762
2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 155549249
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
l-Proline, n-pentafluoropropionyl-, isobutyl ester
CID 86238558
l-Proline, n-heptafluorobutyryl-, butyl ester
CID 86238572
l-Proline, n-heptafluorobutyryl-, ethyl ester
CID 86238608

Frequently Asked Questions

What is the IUPAC name of hexadecyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of hexadecyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate (CID 91735110) is hexadecyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for hexadecyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for hexadecyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate is CCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of hexadecyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate?
The InChIKey is CUILNOVKISAVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40F5NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-33-21(31)20-17-16-18-30(20)22(32)23(25,26)24(27,28)29/h20H,2-19H2,1H3.
What are the key properties of hexadecyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate?
hexadecyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate has a molecular weight of 485.58 g/mol, XLogP of 7.20, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91735110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).