1-[2-(3-amino-4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid

C15H22N2O3 — CID 82256028

IUPAC1-[2-(3-amino-4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(CCN2CCCC(C(=O)O)C2)cc1N
InChIInChI=1S/C15H22N2O3/c1-20-14-5-4-11(9-13(14)16)6-8-17-7-2-3-12(10-17)15(18)19/h4-5,9,12H,2-3,6-8,10,16H2,1H3,(H,18,19)
InChIKeyILHMOFHATOWCAY-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.62
Rot. Bonds5

About 1-[2-(3-amino-4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid

1-[2-(3-amino-4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid (PubChem CID 82256028) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-[2-(3-amino-4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-amino-4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid
PubChem CID82256028
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name1-[2-(3-amino-4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(CCN2CCCC(C(=O)O)C2)cc1N
InChIInChI=1S/C15H22N2O3/c1-20-14-5-4-11(9-13(14)16)6-8-17-7-2-3-12(10-17)15(18)19/h4-5,9,12H,2-3,6-8,10,16H2,1H3,(H,18,19)
InChIKeyILHMOFHATOWCAY-UHFFFAOYSA-N
XLogP1.62
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid
CID 93048464
methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxylate
CID 141241691
1-[2-(3-amino-4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxylic acid
CID 82026204
1-[2-(4-methylphenyl)ethyl]piperidine-3-carboxylic acid
CID 82255457
1-[2-(4-ethoxyphenyl)ethyl]piperidine-3-carboxylic acid
CID 82255469
1-[(5-ethyl-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3571915
1-[3-(4-methoxy-3-methylphenyl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 82064861
1-[2-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)ethyl]piperidine-3-carboxylic acid
CID 82260391
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 122040812
1-[2-(2,3-dihydro-1H-indol-5-yl)ethyl]piperidine-3-carboxylic acid
CID 82255755
3-(3-amino-4-methoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 82071342
1-[2-(1-propanoyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]piperidine-3-carboxylic acid
CID 82260406

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-amino-4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3-amino-4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid (CID 82256028) is 1-[2-(3-amino-4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-amino-4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-amino-4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid is COc1ccc(CCN2CCCC(C(=O)O)C2)cc1N.
What is the InChIKey of 1-[2-(3-amino-4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid?
The InChIKey is ILHMOFHATOWCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-20-14-5-4-11(9-13(14)16)6-8-17-7-2-3-12(10-17)15(18)19/h4-5,9,12H,2-3,6-8,10,16H2,1H3,(H,18,19).
What are the key properties of 1-[2-(3-amino-4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid?
1-[2-(3-amino-4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-amino-4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 82256028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).