2-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzoic acid

C14H18FNO3 — CID 107880927

IUPAC2-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzoic acid
SMILESCOC1CCCN(Cc2ccc(F)c(C(=O)O)c2)C1
InChIInChI=1S/C14H18FNO3/c1-19-11-3-2-6-16(9-11)8-10-4-5-13(15)12(7-10)14(17)18/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,17,18)
InChIKeyKHGRIUSACFUPAY-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.13
Rot. Bonds4

About 2-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzoic acid

2-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzoic acid (PubChem CID 107880927) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzoic acid
PubChem CID107880927
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name2-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzoic acid
SMILESCOC1CCCN(Cc2ccc(F)c(C(=O)O)c2)C1
InChIInChI=1S/C14H18FNO3/c1-19-11-3-2-6-16(9-11)8-10-4-5-13(15)12(7-10)14(17)18/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,17,18)
InChIKeyKHGRIUSACFUPAY-UHFFFAOYSA-N
XLogP2.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-fluoro-4-[(3-methoxypiperidin-1-yl)methyl]benzoate
CID 103749371
2-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]acetic acid
CID 102959653
2-fluoro-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 107880844
2-fluoro-5-[(3-methoxycyclohexyl)oxymethyl]benzoic acid
CID 107881229
2-fluoro-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 107880814
2-[2-methoxy-4-[[(3R)-3-methoxypiperidin-1-yl]methyl]phenoxy]acetic acid
CID 125443053
1-[[4-fluoro-3-(3-fluoro-4-methoxyphenyl)phenyl]methyl]-3-methoxypiperidine
CID 162627048
2-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]ethylcarbamic acid
CID 67217694
4-[(3-methoxypiperidin-1-yl)methyl]-2-(trifluoromethyl)phenol
CID 102969250
2-fluoro-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoic acid
CID 114012213
5-cyclopropyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzoic acid
CID 118353520
1-[(4-iodophenyl)methyl]-3-methoxypiperidine
CID 103713929

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzoic acid (CID 107880927) is 2-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzoic acid is COC1CCCN(Cc2ccc(F)c(C(=O)O)c2)C1.
What is the InChIKey of 2-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzoic acid?
The InChIKey is KHGRIUSACFUPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-19-11-3-2-6-16(9-11)8-10-4-5-13(15)12(7-10)14(17)18/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,17,18).
What are the key properties of 2-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzoic acid?
2-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzoic acid has a molecular weight of 267.30 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 107880927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).