1-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid

C13H16FNO2 — CID 63719654

IUPAC1-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(Cc2cccc(F)c2)CC1C(=O)O
InChIInChI=1S/C13H16FNO2/c1-9-6-15(8-12(9)13(16)17)7-10-3-2-4-11(14)5-10/h2-5,9,12H,6-8H2,1H3,(H,16,17)
InChIKeyDRPQVMVDIOMMBL-UHFFFAOYSA-N
MW237.27 g/mol
LogP1.98
Rot. Bonds3

About 1-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid

1-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63719654) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63719654
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name1-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(Cc2cccc(F)c2)CC1C(=O)O
InChIInChI=1S/C13H16FNO2/c1-9-6-15(8-12(9)13(16)17)7-10-3-2-4-11(14)5-10/h2-5,9,12H,6-8H2,1H3,(H,16,17)
InChIKeyDRPQVMVDIOMMBL-UHFFFAOYSA-N
XLogP1.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.98
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
1-(4-Fluorobenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2780702
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
N-Benzyl-3,3'-iminodipropionic Acid
CID 56973687
(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid
CID 723633

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid (CID 63719654) is 1-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid is CC1CN(Cc2cccc(F)c2)CC1C(=O)O.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is DRPQVMVDIOMMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-9-6-15(8-12(9)13(16)17)7-10-3-2-4-11(14)5-10/h2-5,9,12H,6-8H2,1H3,(H,16,17).
What are the key properties of 1-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 237.27 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63719654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).