1-(2,3-dimethoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid

C21H23NO5 — CID 45433253

IUPAC1-(2,3-dimethoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid
SMILESCOc1cccc(C(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c1OC
InChIInChI=1S/C21H23NO5/c1-26-17-10-6-9-16(18(17)27-2)19(23)22-13-11-21(12-14-22,20(24)25)15-7-4-3-5-8-15/h3-10H,11-14H2,1-2H3,(H,24,25)
InChIKeyJBLFEGKGWCSLCZ-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.96
Rot. Bonds5

About 1-(2,3-dimethoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid

1-(2,3-dimethoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid (PubChem CID 45433253) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 1-(2,3-dimethoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dimethoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid
PubChem CID45433253
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name1-(2,3-dimethoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid
SMILESCOc1cccc(C(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c1OC
InChIInChI=1S/C21H23NO5/c1-26-17-10-6-9-16(18(17)27-2)19(23)22-13-11-21(12-14-22,20(24)25)15-7-4-3-5-8-15/h3-10H,11-14H2,1-2H3,(H,24,25)
InChIKeyJBLFEGKGWCSLCZ-UHFFFAOYSA-N
XLogP2.96
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methoxy-5-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45338263
1-[1-(2-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168175
CID 163403651
CID 163403651
1-(2-methylsulfanylbenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433466
1-(4-methoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 22240655
1-(4-chloro-3-methoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 120512900
(4-hydroxy-4-methylpiperidin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 71851779
methyl 1-(2-methylbenzoyl)-4-phenylpiperidine-4-carboxylate
CID 46420789
1-benzoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240952
2,3-dimethoxybenzoic acid;platinum;hydrate
CID 174478854
1-(2-fluorobenzoyl)-N-[(2-methoxyphenyl)methyl]-4-phenylpiperidine-4-carboxamide
CID 23600304
[4-(1-adamantyl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 6468657

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2,3-dimethoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid (CID 45433253) is 1-(2,3-dimethoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2,3-dimethoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2,3-dimethoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid is COc1cccc(C(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c1OC.
What is the InChIKey of 1-(2,3-dimethoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is JBLFEGKGWCSLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-26-17-10-6-9-16(18(17)27-2)19(23)22-13-11-21(12-14-22,20(24)25)15-7-4-3-5-8-15/h3-10H,11-14H2,1-2H3,(H,24,25).
What are the key properties of 1-(2,3-dimethoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid?
1-(2,3-dimethoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 369.42 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 45433253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).