3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid

C18H25NO5 — CID 122033905

IUPAC3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
SMILESCCOC(=O)C1(COC)CCCN(Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C18H25NO5/c1-3-24-17(22)18(13-23-2)8-5-9-19(12-18)11-14-6-4-7-15(10-14)16(20)21/h4,6-7,10H,3,5,8-9,11-13H2,1-2H3,(H,20,21)
InChIKeyYMIPQOKHQREOHY-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.18
Rot. Bonds7

About 3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid

3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 122033905) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
PubChem CID122033905
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
SMILESCCOC(=O)C1(COC)CCCN(Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C18H25NO5/c1-3-24-17(22)18(13-23-2)8-5-9-19(12-18)11-14-6-4-7-15(10-14)16(20)21/h4,6-7,10H,3,5,8-9,11-13H2,1-2H3,(H,20,21)
InChIKeyYMIPQOKHQREOHY-UHFFFAOYSA-N
XLogP2.18
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 45197896
3-[[3-methoxy-3-(phenoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 132777552
ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336
ethyl (3R)-3-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylate
CID 42395681
3-[(2-ethoxycarbonyl-2-propylpyrrolidin-1-yl)methyl]benzoic acid
CID 122033557
ethyl 1-[(3-acetylphenyl)methyl]-4-benzylpiperidine-4-carboxylate
CID 26411542
lithium;3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]benzoic acid;hydride
CID 173126199
ethyl 3-(2-phenoxyethyl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
CID 45229594
3-[(3-cyano-3-methylpiperidin-1-yl)methyl]benzoic acid
CID 131906181
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
6-[3-ethoxycarbonyl-3-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 122057167
ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate
CID 54443836

Frequently Asked Questions

What is the IUPAC name of 3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid (CID 122033905) is 3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid is CCOC(=O)C1(COC)CCCN(Cc2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is YMIPQOKHQREOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-3-24-17(22)18(13-23-2)8-5-9-19(12-18)11-14-6-4-7-15(10-14)16(20)21/h4,6-7,10H,3,5,8-9,11-13H2,1-2H3,(H,20,21).
What are the key properties of 3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid?
3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 335.40 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122033905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).