1-[(3-fluoro-4-methylphenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid

C16H22FNO2 — CID 65068611

IUPAC1-[(3-fluoro-4-methylphenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(Cc2ccc(C)c(F)c2)C1
InChIInChI=1S/C16H22FNO2/c1-3-6-16(15(19)20)7-8-18(11-16)10-13-5-4-12(2)14(17)9-13/h4-5,9H,3,6-8,10-11H2,1-2H3,(H,19,20)
InChIKeyQDPQHDCWDCTWHC-UHFFFAOYSA-N
MW279.36 g/mol
LogP3.21
Rot. Bonds5

About 1-[(3-fluoro-4-methylphenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid

1-[(3-fluoro-4-methylphenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 65068611) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methylphenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluoro-4-methylphenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
PubChem CID65068611
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Name1-[(3-fluoro-4-methylphenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(Cc2ccc(C)c(F)c2)C1
InChIInChI=1S/C16H22FNO2/c1-3-6-16(15(19)20)7-8-18(11-16)10-13-5-4-12(2)14(17)9-13/h4-5,9H,3,6-8,10-11H2,1-2H3,(H,19,20)
InChIKeyQDPQHDCWDCTWHC-UHFFFAOYSA-N
XLogP3.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-fluoro-4-methylphenyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 65064522
1-[(4-bromo-3-fluorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 81440690
1-[(3-chloro-4-fluorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 81156835
1-[(4-chlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 55166742
1-[(3,4-dichlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63148676
1-[(4-chloro-3-fluorophenyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 65064671
1-[(4-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63141029
1-[(3-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63140936
1-[(3,4-dihydroxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 65068460
1-[(5-fluoro-2-methylphenyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 105372430
1-[(4-hydroxyphenyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 65065108
1-[(6-fluorooxynaphthalen-2-yl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 146646538

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid (CID 65068611) is 1-[(3-fluoro-4-methylphenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-fluoro-4-methylphenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-fluoro-4-methylphenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(Cc2ccc(C)c(F)c2)C1.
What is the InChIKey of 1-[(3-fluoro-4-methylphenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is QDPQHDCWDCTWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-3-6-16(15(19)20)7-8-18(11-16)10-13-5-4-12(2)14(17)9-13/h4-5,9H,3,6-8,10-11H2,1-2H3,(H,19,20).
What are the key properties of 1-[(3-fluoro-4-methylphenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid?
1-[(3-fluoro-4-methylphenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 279.36 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methylphenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65068611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).