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

C16H20FNO3 — CID 91711965

IUPACbutyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)C1CCCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H20FNO3/c1-2-3-11-21-16(20)14-5-4-10-18(14)15(19)12-6-8-13(17)9-7-12/h6-9,14H,2-5,10-11H2,1H3
InChIKeySZNUAFTVFDRUHU-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.77
Rot. Bonds5

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

butyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 91711965) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is butyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebutyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate
PubChem CID91711965
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Namebutyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)C1CCCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H20FNO3/c1-2-3-11-21-16(20)14-5-4-10-18(14)15(19)12-6-8-13(17)9-7-12/h6-9,14H,2-5,10-11H2,1H3
InChIKeySZNUAFTVFDRUHU-UHFFFAOYSA-N
XLogP2.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.77
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 butyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of butyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate (CID 91711965) is butyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for butyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for butyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate is CCCCOC(=O)C1CCCN1C(=O)c1ccc(F)cc1.
What is the InChIKey of butyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is SZNUAFTVFDRUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-2-3-11-21-16(20)14-5-4-10-18(14)15(19)12-6-8-13(17)9-7-12/h6-9,14H,2-5,10-11H2,1H3.
What are the key properties of butyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate?
butyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 293.34 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91711965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).