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

C16H23NO4 — CID 104599035

IUPAC1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-2-carboxylic acid
SMILESCCOc1cc(CN2CCCCC2(C)C(=O)O)ccc1O
InChIInChI=1S/C16H23NO4/c1-3-21-14-10-12(6-7-13(14)18)11-17-9-5-4-8-16(17,2)15(19)20/h6-7,10,18H,3-5,8-9,11H2,1-2H3,(H,19,20)
InChIKeyOBBXOSKSRXCARM-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.62
Rot. Bonds5

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

1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-2-carboxylic acid (PubChem CID 104599035) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-2-carboxylic acid
PubChem CID104599035
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-2-carboxylic acid
SMILESCCOc1cc(CN2CCCCC2(C)C(=O)O)ccc1O
InChIInChI=1S/C16H23NO4/c1-3-21-14-10-12(6-7-13(14)18)11-17-9-5-4-8-16(17,2)15(19)20/h6-7,10,18H,3-5,8-9,11H2,1-2H3,(H,19,20)
InChIKeyOBBXOSKSRXCARM-UHFFFAOYSA-N
XLogP2.62
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-2-carboxylic acid (CID 104599035) is 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-2-carboxylic acid is CCOc1cc(CN2CCCCC2(C)C(=O)O)ccc1O.
What is the InChIKey of 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-2-carboxylic acid?
The InChIKey is OBBXOSKSRXCARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-21-14-10-12(6-7-13(14)18)11-17-9-5-4-8-16(17,2)15(19)20/h6-7,10,18H,3-5,8-9,11H2,1-2H3,(H,19,20).
What are the key properties of 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-2-carboxylic acid?
1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-2-carboxylic acid has a molecular weight of 293.36 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 104599035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).