hexadecyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate

C28H44FNO3 — CID 91731608

IUPAChexadecyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)c1ccccc1F
InChIInChI=1S/C28H44FNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23-33-28(32)26-21-18-22-30(26)27(31)24-19-15-16-20-25(24)29/h15-16,19-20,26H,2-14,17-18,21-23H2,1H3
InChIKeyCQWVKHKUBDEELT-UHFFFAOYSA-N
MW461.66 g/mol
LogP7.45
Rot. Bonds17

About hexadecyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate

hexadecyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 91731608) has the molecular formula C28H44FNO3 and a molecular weight of 461.66 g/mol. Its IUPAC name is hexadecyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namehexadecyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate
PubChem CID91731608
Molecular FormulaC28H44FNO3
Molecular Weight461.66 g/mol
Exact Mass461.33
IUPAC Namehexadecyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)c1ccccc1F
InChIInChI=1S/C28H44FNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23-33-28(32)26-21-18-22-30(26)27(31)24-19-15-16-20-25(24)29/h15-16,19-20,26H,2-14,17-18,21-23H2,1H3
InChIKeyCQWVKHKUBDEELT-UHFFFAOYSA-N
XLogP7.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.66
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-Ethoxy-1-oxo-3-phenylpropan-2-yl)benzenecarboximidic acid
CID 209394
1-Benzoylpyrrolidine-2-carboxylic acid
CID 294890
(2S)-1-benzoylpyrrolidine-2-carboxylic acid
CID 6988239
methyl (3R,3aR)-2-benzoyl-3-[(4-fluorophenyl)methyl]-4-methylidene-5-oxo-1,3a-dihydrocyclopenta[c]pyrrole-3-carboxylate
CID 3247230
Methyl 1-benzoyl-5-thioxo-2-pyrrolidinecarboxylate
CID 392799
(S)-methyl 5-(4-fluorobenzamido)-6-morpholino-6-oxohexanoate
CID 117859136
l-Proline, N-(4-fluorobenzoyl)-, methyl ester
CID 531399
1-piperidin-1-ylpropan-2-yl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate
CID 44264177
Ethyl 1-(3-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 46942996
Ethyl 1-(2-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 49792277
methyl (2S)-1-[2-[[2-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]phenyl]diselanyl]benzoyl]pyrrolidine-2-carboxylate
CID 127042878
(S)-methyl 1-benzoylpyrrolidine-2-carboxylate
CID 2712215

Frequently Asked Questions

What is the IUPAC name of hexadecyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of hexadecyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate (CID 91731608) is hexadecyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for hexadecyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for hexadecyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate is CCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)c1ccccc1F.
What is the InChIKey of hexadecyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is CQWVKHKUBDEELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44FNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23-33-28(32)26-21-18-22-30(26)27(31)24-19-15-16-20-25(24)29/h15-16,19-20,26H,2-14,17-18,21-23H2,1H3.
What are the key properties of hexadecyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate?
hexadecyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 461.66 g/mol, XLogP of 7.45, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91731608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).