1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid

C15H19NO5 — CID 115918664

IUPAC1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid
SMILESCOc1cccc(CN2CCC(C(=O)O)C(C(=O)O)C2)c1
InChIInChI=1S/C15H19NO5/c1-21-11-4-2-3-10(7-11)8-16-6-5-12(14(17)18)13(9-16)15(19)20/h2-4,7,12-13H,5-6,8-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyDMBUWBGJRRYOHK-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.30
Rot. Bonds5

About 1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid

1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid (PubChem CID 115918664) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid
PubChem CID115918664
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid
SMILESCOc1cccc(CN2CCC(C(=O)O)C(C(=O)O)C2)c1
InChIInChI=1S/C15H19NO5/c1-21-11-4-2-3-10(7-11)8-16-6-5-12(14(17)18)13(9-16)15(19)20/h2-4,7,12-13H,5-6,8-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyDMBUWBGJRRYOHK-UHFFFAOYSA-N
XLogP1.30
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
2-amino-2-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]acetic acid
CID 83980971
4-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-2,6-dimethylmorpholine;oxalic acid
CID 17369761
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 24904638
4-chloro-1-[(3-methoxyphenyl)methyl]piperidine
CID 63389704
1-[(3-methoxyphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 61029194
(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373
ethyl 2-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980965
1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65066222
1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid
CID 126477231
azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3796866
[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-thiomorpholin-4-ylmethanone
CID 165435270

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid (CID 115918664) is 1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid is COc1cccc(CN2CCC(C(=O)O)C(C(=O)O)C2)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid?
The InChIKey is DMBUWBGJRRYOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-21-11-4-2-3-10(7-11)8-16-6-5-12(14(17)18)13(9-16)15(19)20/h2-4,7,12-13H,5-6,8-9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid?
1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid is sourced from PubChem (CID 115918664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).