1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylpiperidine-4-carboxylic acid

C16H22FNO3 — CID 65064604

IUPAC1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylpiperidine-4-carboxylic acid
SMILESCOc1ccc(C(C)N2CCC(C)(C(=O)O)CC2)cc1F
InChIInChI=1S/C16H22FNO3/c1-11(12-4-5-14(21-3)13(17)10-12)18-8-6-16(2,7-9-18)15(19)20/h4-5,10-11H,6-9H2,1-3H3,(H,19,20)
InChIKeyUSIPQXDSWVWZGE-UHFFFAOYSA-N
MW295.35 g/mol
LogP3.08
Rot. Bonds4

About 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylpiperidine-4-carboxylic acid

1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 65064604) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylpiperidine-4-carboxylic acid
PubChem CID65064604
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylpiperidine-4-carboxylic acid
SMILESCOc1ccc(C(C)N2CCC(C)(C(=O)O)CC2)cc1F
InChIInChI=1S/C16H22FNO3/c1-11(12-4-5-14(21-3)13(17)10-12)18-8-6-16(2,7-9-18)15(19)20/h4-5,10-11H,6-9H2,1-3H3,(H,19,20)
InChIKeyUSIPQXDSWVWZGE-UHFFFAOYSA-N
XLogP3.08
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid
CID 65064656
2-[4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]acetic acid
CID 65055581
1-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046198
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine;hydrochloride
CID 171168811
1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064171
(2R)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 92983104
(2S)-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 110838452
1-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
CID 116958135
1-[(3-fluoro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149656
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786589
3-(dimethylamino)-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoic acid
CID 116908045
2-chloro-2-(3-fluoro-4-methoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 65101013

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylpiperidine-4-carboxylic acid (CID 65064604) is 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylpiperidine-4-carboxylic acid is COc1ccc(C(C)N2CCC(C)(C(=O)O)CC2)cc1F.
What is the InChIKey of 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is USIPQXDSWVWZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-11(12-4-5-14(21-3)13(17)10-12)18-8-6-16(2,7-9-18)15(19)20/h4-5,10-11H,6-9H2,1-3H3,(H,19,20).
What are the key properties of 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylpiperidine-4-carboxylic acid?
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 295.35 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 65064604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).