1-(3-ethoxy-4-methoxybenzoyl)piperidine-3-carboxylic acid

C16H21NO5 — CID 45429428

IUPAC1-(3-ethoxy-4-methoxybenzoyl)piperidine-3-carboxylic acid
SMILESCCOc1cc(C(=O)N2CCCC(C(=O)O)C2)ccc1OC
InChIInChI=1S/C16H21NO5/c1-3-22-14-9-11(6-7-13(14)21-2)15(18)17-8-4-5-12(10-17)16(19)20/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,19,20)
InChIKeyLOTVLMJZLAZABN-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.03
Rot. Bonds5

About 1-(3-ethoxy-4-methoxybenzoyl)piperidine-3-carboxylic acid

1-(3-ethoxy-4-methoxybenzoyl)piperidine-3-carboxylic acid (PubChem CID 45429428) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methoxybenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethoxy-4-methoxybenzoyl)piperidine-3-carboxylic acid
PubChem CID45429428
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name1-(3-ethoxy-4-methoxybenzoyl)piperidine-3-carboxylic acid
SMILESCCOc1cc(C(=O)N2CCCC(C(=O)O)C2)ccc1OC
InChIInChI=1S/C16H21NO5/c1-3-22-14-9-11(6-7-13(14)21-2)15(18)17-8-4-5-12(10-17)16(19)20/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,19,20)
InChIKeyLOTVLMJZLAZABN-UHFFFAOYSA-N
XLogP2.03
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(3-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid
CID 119113504
1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid
CID 43241951
ethyl (3R)-1-(4-ethoxy-3-methoxybenzoyl)piperidine-3-carboxylate
CID 94014630
(3S)-1-(3-ethoxy-4-methoxybenzoyl)-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide
CID 52524664
(3-ethoxy-4-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261492
[1-(3-ethoxy-4-methoxybenzoyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 55662274
1-(3-ethoxybenzoyl)piperidine-3-carboxylic acid
CID 54794301
(3-aminopiperidin-1-yl)-(4-ethoxy-3-methoxyphenyl)methanone;hydrochloride
CID 119378962
1-(3,4-diethoxybenzoyl)piperidine-4-carboxylic acid
CID 16771876
(2S)-1-(3-ethoxy-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 61137975
(3-ethoxy-4-methoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371667
1-[3-(3-ethoxy-4-methoxyphenyl)propylcarbamoyl]piperidine-3-carboxylic acid
CID 122002866

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methoxybenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(3-ethoxy-4-methoxybenzoyl)piperidine-3-carboxylic acid (CID 45429428) is 1-(3-ethoxy-4-methoxybenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-ethoxy-4-methoxybenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(3-ethoxy-4-methoxybenzoyl)piperidine-3-carboxylic acid is CCOc1cc(C(=O)N2CCCC(C(=O)O)C2)ccc1OC.
What is the InChIKey of 1-(3-ethoxy-4-methoxybenzoyl)piperidine-3-carboxylic acid?
The InChIKey is LOTVLMJZLAZABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-3-22-14-9-11(6-7-13(14)21-2)15(18)17-8-4-5-12(10-17)16(19)20/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,19,20).
What are the key properties of 1-(3-ethoxy-4-methoxybenzoyl)piperidine-3-carboxylic acid?
1-(3-ethoxy-4-methoxybenzoyl)piperidine-3-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methoxybenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 45429428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).