1-[(3-ethoxyphenyl)methyl]-2-methylpiperidine-4-carboxylic acid

C16H23NO3 — CID 106745667

IUPAC1-[(3-ethoxyphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCCOc1cccc(CN2CCC(C(=O)O)CC2C)c1
InChIInChI=1S/C16H23NO3/c1-3-20-15-6-4-5-13(10-15)11-17-8-7-14(16(18)19)9-12(17)2/h4-6,10,12,14H,3,7-9,11H2,1-2H3,(H,18,19)
InChIKeyYXRKGVQZWINGFV-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.77
Rot. Bonds5

About 1-[(3-ethoxyphenyl)methyl]-2-methylpiperidine-4-carboxylic acid

1-[(3-ethoxyphenyl)methyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 106745667) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-[(3-ethoxyphenyl)methyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-ethoxyphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID106745667
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-[(3-ethoxyphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCCOc1cccc(CN2CCC(C(=O)O)CC2C)c1
InChIInChI=1S/C16H23NO3/c1-3-20-15-6-4-5-13(10-15)11-17-8-7-14(16(18)19)9-12(17)2/h4-6,10,12,14H,3,7-9,11H2,1-2H3,(H,18,19)
InChIKeyYXRKGVQZWINGFV-UHFFFAOYSA-N
XLogP2.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65066222
1-[(3-hydroxyphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745067
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564
1-[(3,4-difluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106744824
1-[(3-ethoxyphenyl)methyl]-N,N-diethylpiperidine-4-carboxamide
CID 43918618
[1-[(3-ethoxyphenyl)methyl]-4-methylpiperidin-2-yl]methanamine
CID 103440770
1-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745111
2-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065761
1-[2-(3-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122007190
1-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119905107
1-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056024
ethyl 4-[1-[(3-ethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 43920601

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxyphenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-ethoxyphenyl)methyl]-2-methylpiperidine-4-carboxylic acid (CID 106745667) is 1-[(3-ethoxyphenyl)methyl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-ethoxyphenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-ethoxyphenyl)methyl]-2-methylpiperidine-4-carboxylic acid is CCOc1cccc(CN2CCC(C(=O)O)CC2C)c1.
What is the InChIKey of 1-[(3-ethoxyphenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is YXRKGVQZWINGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-20-15-6-4-5-13(10-15)11-17-8-7-14(16(18)19)9-12(17)2/h4-6,10,12,14H,3,7-9,11H2,1-2H3,(H,18,19).
What are the key properties of 1-[(3-ethoxyphenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
1-[(3-ethoxyphenyl)methyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxyphenyl)methyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106745667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).