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

C29H46FNO3 — CID 91731609

IUPACheptadecyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)c1ccccc1F
InChIInChI=1S/C29H46FNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-34-29(33)27-22-19-23-31(27)28(32)25-20-16-17-21-26(25)30/h16-17,20-21,27H,2-15,18-19,22-24H2,1H3
InChIKeyXTCDWSLLOPXBJX-UHFFFAOYSA-N
MW475.69 g/mol
LogP7.84
Rot. Bonds18

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

heptadecyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 91731609) has the molecular formula C29H46FNO3 and a molecular weight of 475.69 g/mol. Its IUPAC name is heptadecyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameheptadecyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate
PubChem CID91731609
Molecular FormulaC29H46FNO3
Molecular Weight475.69 g/mol
Exact Mass475.35
IUPAC Nameheptadecyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)c1ccccc1F
InChIInChI=1S/C29H46FNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-34-29(33)27-22-19-23-31(27)28(32)25-20-16-17-21-26(25)30/h16-17,20-21,27H,2-15,18-19,22-24H2,1H3
InChIKeyXTCDWSLLOPXBJX-UHFFFAOYSA-N
XLogP7.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.69
LogP ≤ 57.84
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 heptadecyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of heptadecyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate (CID 91731609) is heptadecyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for heptadecyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for heptadecyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate is CCCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)c1ccccc1F.
What is the InChIKey of heptadecyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is XTCDWSLLOPXBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46FNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-34-29(33)27-22-19-23-31(27)28(32)25-20-16-17-21-26(25)30/h16-17,20-21,27H,2-15,18-19,22-24H2,1H3.
What are the key properties of heptadecyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate?
heptadecyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 475.69 g/mol, XLogP of 7.84, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91731609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).