2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid

C16H23NO4 — CID 65339609

IUPAC2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
SMILESCOCC1CCN(Cc2ccc(OC)c(C(=O)O)c2)CC1
InChIInChI=1S/C16H23NO4/c1-20-11-12-5-7-17(8-6-12)10-13-3-4-15(21-2)14(9-13)16(18)19/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,18,19)
InChIKeyAOEHYYDZQDLHOH-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.25
Rot. Bonds6

About 2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid

2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 65339609) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
PubChem CID65339609
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
SMILESCOCC1CCN(Cc2ccc(OC)c(C(=O)O)c2)CC1
InChIInChI=1S/C16H23NO4/c1-20-11-12-5-7-17(8-6-12)10-13-3-4-15(21-2)14(9-13)16(18)19/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,18,19)
InChIKeyAOEHYYDZQDLHOH-UHFFFAOYSA-N
XLogP2.25
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 107880844
2-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoic acid;hydrochloride
CID 171385032
2-methoxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 46785387
5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid
CID 65339321
4-methoxy-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 63971622
[2-methoxy-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid
CID 64599663
methyl 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]acetate
CID 16767490
5-[[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid
CID 99941724
4-fluoro-2-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 107907966
5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxybenzoic acid
CID 77090885
2-ethoxy-4-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenol
CID 82981139
4-[(3-carboxy-4-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid
CID 56718829

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid (CID 65339609) is 2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid is COCC1CCN(Cc2ccc(OC)c(C(=O)O)c2)CC1.
What is the InChIKey of 2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is AOEHYYDZQDLHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-20-11-12-5-7-17(8-6-12)10-13-3-4-15(21-2)14(9-13)16(18)19/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,18,19).
What are the key properties of 2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid?
2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 65339609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).