4-methylpentyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate

C18H24FNO3 — CID 91711967

IUPAC4-methylpentyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCC(C)CCCOC(=O)C1CCCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H24FNO3/c1-13(2)5-4-12-23-18(22)16-6-3-11-20(16)17(21)14-7-9-15(19)10-8-14/h7-10,13,16H,3-6,11-12H2,1-2H3
InChIKeyZMALDJAEXXKPCC-UHFFFAOYSA-N
MW321.39 g/mol
LogP3.41
Rot. Bonds6

About 4-methylpentyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate

4-methylpentyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 91711967) has the molecular formula C18H24FNO3 and a molecular weight of 321.39 g/mol. Its IUPAC name is 4-methylpentyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name4-methylpentyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate
PubChem CID91711967
Molecular FormulaC18H24FNO3
Molecular Weight321.39 g/mol
Exact Mass321.17
IUPAC Name4-methylpentyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCC(C)CCCOC(=O)C1CCCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H24FNO3/c1-13(2)5-4-12-23-18(22)16-6-3-11-20(16)17(21)14-7-9-15(19)10-8-14/h7-10,13,16H,3-6,11-12H2,1-2H3
InChIKeyZMALDJAEXXKPCC-UHFFFAOYSA-N
XLogP3.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 53.41
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

1-Benzoylpyrrolidine-2-carboxylic acid
CID 294890
(2S)-1-benzoylpyrrolidine-2-carboxylic acid
CID 6988239
4-fluoro-N-[3-methyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]benzamide
CID 4883577
Methyl 2-[(4-fluorophenyl)carbonylamino]-4-methylpentanoate
CID 2915918
methyl (2S)-4-methyl-2-(3-oxo-1,2-benzoselenazol-2-yl)pentanoate
CID 10782348
methyl 2-[[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoate
CID 11834480
(R)-1-[3-((S)-2-Cyclopentanecarbonyl-pyrrolidine-1-carbonyl)-benzoyl]-pyrrolidine-2-carboxylic acid methyl ester
CID 44360018
methyl (2R)-4-methyl-2-(3-oxo-1,2-benzoselenazol-2-yl)pentanoate
CID 155533669
methyl (2S)-3-methyl-2-(3-oxo-1,2-benzoselenazol-2-yl)pentanoate
CID 155559546
Methyl 1-benzoyl-5-thioxo-2-pyrrolidinecarboxylate
CID 392799
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (2S)-2-benzamido-3-methylbutanoate
CID 16240946
(S)-methyl 5-(4-fluorobenzamido)-6-morpholino-6-oxohexanoate
CID 117859136

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of 4-methylpentyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate (CID 91711967) is 4-methylpentyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 4-methylpentyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 4-methylpentyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate is CC(C)CCCOC(=O)C1CCCN1C(=O)c1ccc(F)cc1.
What is the InChIKey of 4-methylpentyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is ZMALDJAEXXKPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO3/c1-13(2)5-4-12-23-18(22)16-6-3-11-20(16)17(21)14-7-9-15(19)10-8-14/h7-10,13,16H,3-6,11-12H2,1-2H3.
What are the key properties of 4-methylpentyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate?
4-methylpentyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 321.39 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91711967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).