1-(3,4-diethoxybenzoyl)piperidine-4-carboxylic acid

C17H23NO5 — CID 16771876

IUPAC1-(3,4-diethoxybenzoyl)piperidine-4-carboxylic acid
SMILESCCOc1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1OCC
InChIInChI=1S/C17H23NO5/c1-3-22-14-6-5-13(11-15(14)23-4-2)16(19)18-9-7-12(8-10-18)17(20)21/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,20,21)
InChIKeyDSMCPKVVXOPSGU-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.42
Rot. Bonds6

About 1-(3,4-diethoxybenzoyl)piperidine-4-carboxylic acid

1-(3,4-diethoxybenzoyl)piperidine-4-carboxylic acid (PubChem CID 16771876) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 1-(3,4-diethoxybenzoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-diethoxybenzoyl)piperidine-4-carboxylic acid
PubChem CID16771876
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name1-(3,4-diethoxybenzoyl)piperidine-4-carboxylic acid
SMILESCCOc1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1OCC
InChIInChI=1S/C17H23NO5/c1-3-22-14-6-5-13(11-15(14)23-4-2)16(19)18-9-7-12(8-10-18)17(20)21/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,20,21)
InChIKeyDSMCPKVVXOPSGU-UHFFFAOYSA-N
XLogP2.42
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-diethoxybenzoyl)piperidine-4-carboxamide
CID 976244
1-(3,4-diethoxybenzoyl)-N-methylpiperidine-4-carboxamide
CID 46576371
(3,4-diethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560243
1-(4-butoxy-3-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45426979
(3,4-diethoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543155
(3,4-diethoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119644683
(3S)-1-(3-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid
CID 119113504
1-(3-ethoxy-4-methoxybenzoyl)piperidine-3-carboxylic acid
CID 45429428
(4-ethoxy-3-fluorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 110762195
(3,4-diethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62348611
(4-aminopiperidin-1-yl)-(4-ethoxy-3-methoxyphenyl)methanone
CID 82043489
1-(4-hydroxy-3-methoxybenzoyl)piperidine-4-carboxylic acid
CID 110465982

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxybenzoyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(3,4-diethoxybenzoyl)piperidine-4-carboxylic acid (CID 16771876) is 1-(3,4-diethoxybenzoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3,4-diethoxybenzoyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(3,4-diethoxybenzoyl)piperidine-4-carboxylic acid is CCOc1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1OCC.
What is the InChIKey of 1-(3,4-diethoxybenzoyl)piperidine-4-carboxylic acid?
The InChIKey is DSMCPKVVXOPSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-3-22-14-6-5-13(11-15(14)23-4-2)16(19)18-9-7-12(8-10-18)17(20)21/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,20,21).
What are the key properties of 1-(3,4-diethoxybenzoyl)piperidine-4-carboxylic acid?
1-(3,4-diethoxybenzoyl)piperidine-4-carboxylic acid has a molecular weight of 321.37 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethoxybenzoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 16771876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).