1-[(3-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid

C16H22FNO2 — CID 63140936

IUPAC1-[(3-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(Cc2cccc(F)c2)C1
InChIInChI=1S/C16H22FNO2/c1-2-7-16(15(19)20)8-4-9-18(12-16)11-13-5-3-6-14(17)10-13/h3,5-6,10H,2,4,7-9,11-12H2,1H3,(H,19,20)
InChIKeyMQAMBDXSMMUCJL-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.29
Rot. Bonds5

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

1-[(3-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid (PubChem CID 63140936) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
PubChem CID63140936
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Name1-[(3-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(Cc2cccc(F)c2)C1
InChIInChI=1S/C16H22FNO2/c1-2-7-16(15(19)20)8-4-9-18(12-16)11-13-5-3-6-14(17)10-13/h3,5-6,10H,2,4,7-9,11-12H2,1H3,(H,19,20)
InChIKeyMQAMBDXSMMUCJL-UHFFFAOYSA-N
XLogP3.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63141029
1-[(3,4-dihydroxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 65068460
1-(furan-3-ylmethyl)-3-propylpiperidine-3-carboxylic acid
CID 65068552
(3R)-3-propyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 97115296
1-[[3-(difluoromethyl)phenyl]methyl]-3-ethylpiperidine-3-carboxylic acid
CID 115529620
1-[(3-fluoro-4-methylphenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 65068611
1-[(3-chloro-4-fluorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 81156835
1-[(4-bromo-3-fluorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 81440690
1-[(5-bromo-3-pyridinyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 104800382
(3R)-1-[(3-chloro-5-fluorophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97121145
1-[(3-chloro-5-fluorophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 72865415
3-propyl-1-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid
CID 63140519

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid (CID 63140936) is 1-[(3-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid is CCCC1(C(=O)O)CCCN(Cc2cccc(F)c2)C1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid?
The InChIKey is MQAMBDXSMMUCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-2-7-16(15(19)20)8-4-9-18(12-16)11-13-5-3-6-14(17)10-13/h3,5-6,10H,2,4,7-9,11-12H2,1H3,(H,19,20).
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid?
1-[(3-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid has a molecular weight of 279.35 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63140936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).