1-[1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid

C17H25NO5 — CID 4309568

IUPAC1-[1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid
SMILESCOc1cc(C(C)N2CCC(C(=O)O)CC2)cc(OC)c1OC
InChIInChI=1S/C17H25NO5/c1-11(18-7-5-12(6-8-18)17(19)20)13-9-14(21-2)16(23-4)15(10-13)22-3/h9-12H,5-8H2,1-4H3,(H,19,20)
InChIKeyWECNAWNCPCAKHP-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.57
Rot. Bonds6

About 1-[1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid

1-[1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid (PubChem CID 4309568) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-[1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid
PubChem CID4309568
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name1-[1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid
SMILESCOc1cc(C(C)N2CCC(C(=O)O)CC2)cc(OC)c1OC
InChIInChI=1S/C17H25NO5/c1-11(18-7-5-12(6-8-18)17(19)20)13-9-14(21-2)16(23-4)15(10-13)22-3/h9-12H,5-8H2,1-4H3,(H,19,20)
InChIKeyWECNAWNCPCAKHP-UHFFFAOYSA-N
XLogP2.57
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4039346
1-[(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5177950
1-[1-(4-hydroxy-3-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066376
1-[(3-methylthiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3345216
1-[(5-chlorothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4309563
1-[2-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid
CID 4309565
1-[quinolin-2-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3995629
1-[1-(4-propan-2-yloxyphenyl)ethyl]piperidine-4-carboxylic acid
CID 65056333
1-(1-naphthalen-2-ylethyl)piperidine-4-carboxylic acid
CID 65054272
1-[(3,4-dimethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4283453
1-[1-(2,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066170
1-[(3,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 5032483

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid (CID 4309568) is 1-[1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid is COc1cc(C(C)N2CCC(C(=O)O)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid?
The InChIKey is WECNAWNCPCAKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-11(18-7-5-12(6-8-18)17(19)20)13-9-14(21-2)16(23-4)15(10-13)22-3/h9-12H,5-8H2,1-4H3,(H,19,20).
What are the key properties of 1-[1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid?
1-[1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid has a molecular weight of 323.39 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4309568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).