1-benzyl-4-(fluoromethyl)pyrrolidine-3-carboxylic acid

C13H16FNO2 — CID 67126631

IUPAC1-benzyl-4-(fluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccccc2)CC1CF
InChIInChI=1S/C13H16FNO2/c14-6-11-8-15(9-12(11)13(16)17)7-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,16,17)
InChIKeyFYYCKALKTYKVOK-UHFFFAOYSA-N
MW237.27 g/mol
LogP1.79
Rot. Bonds4

About 1-benzyl-4-(fluoromethyl)pyrrolidine-3-carboxylic acid

1-benzyl-4-(fluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 67126631) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 1-benzyl-4-(fluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-(fluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID67126631
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name1-benzyl-4-(fluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccccc2)CC1CF
InChIInChI=1S/C13H16FNO2/c14-6-11-8-15(9-12(11)13(16)17)7-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,16,17)
InChIKeyFYYCKALKTYKVOK-UHFFFAOYSA-N
XLogP1.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-((4-Methylphenyl)methyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2742110
5-Oxo-1-(1-phenylethyl)-3-pyrrolidinecarboxylic acid
CID 616196
1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid
CID 99024
1-[2-(4-Fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 3159590
1-(4-Nonylbenzyl)pyrrolidine-3-carboxylic acid
CID 10215259
3-Pyrrolidinecarboxylic acid, 5-oxo-1-(2-phenylethyl)-
CID 207650
1-(4-Fluorobenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2780702
1-Benzylazetidine-3-carboxylic acid
CID 3161318
Methyl 1-benzylpyrrolidine-3-carboxylate
CID 4610751
1-benzylpyrrolidine-3-carboxylic Acid
CID 4617348
1-Benzylpiperidine-4-carboxylic acid
CID 4714983
1-Benzyl-4-methyl-pyrrolidine-3-carboxylic acid methyl ester
CID 6558973

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(fluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-benzyl-4-(fluoromethyl)pyrrolidine-3-carboxylic acid (CID 67126631) is 1-benzyl-4-(fluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-(fluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-benzyl-4-(fluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccccc2)CC1CF.
What is the InChIKey of 1-benzyl-4-(fluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FYYCKALKTYKVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c14-6-11-8-15(9-12(11)13(16)17)7-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,16,17).
What are the key properties of 1-benzyl-4-(fluoromethyl)pyrrolidine-3-carboxylic acid?
1-benzyl-4-(fluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 237.27 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(fluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 67126631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).