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

C17H22FNO3 — CID 91711966

IUPACpentyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCOC(=O)C1CCCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C17H22FNO3/c1-2-3-4-12-22-17(21)15-6-5-11-19(15)16(20)13-7-9-14(18)10-8-13/h7-10,15H,2-6,11-12H2,1H3
InChIKeyVAOXBDCWBDRNLZ-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.16
Rot. Bonds6

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

pentyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 91711966) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is pentyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepentyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate
PubChem CID91711966
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC Namepentyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCOC(=O)C1CCCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C17H22FNO3/c1-2-3-4-12-22-17(21)15-6-5-11-19(15)16(20)13-7-9-14(18)10-8-13/h7-10,15H,2-6,11-12H2,1H3
InChIKeyVAOXBDCWBDRNLZ-UHFFFAOYSA-N
XLogP3.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.16
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

l-Alanine, N-(4-fluorobenzoyl)-, methyl ester
CID 531396
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)-2-(3-oxo-1,2-benzoselenazol-2-yl)propanoate
CID 10684430
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
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 16533888
(R)-1-{3-[(S)-2-(Pyrrolidine-1-carbonyl)-pyrrolidine-1-carbonyl]-benzoyl}-pyrrolidine-2-carboxylic acid methyl ester
CID 44360053
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

Frequently Asked Questions

What is the IUPAC name of pentyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of pentyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate (CID 91711966) is pentyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for pentyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for pentyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate is CCCCCOC(=O)C1CCCN1C(=O)c1ccc(F)cc1.
What is the InChIKey of pentyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is VAOXBDCWBDRNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-2-3-4-12-22-17(21)15-6-5-11-19(15)16(20)13-7-9-14(18)10-8-13/h7-10,15H,2-6,11-12H2,1H3.
What are the key properties of pentyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate?
pentyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 307.37 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91711966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).