3-[1-(2,5-dimethoxyphenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid

C24H35NO6 — CID 23224740

IUPAC3-[1-(2,5-dimethoxyphenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid
SMILESCCC(c1cc(OC)ccc1OC)C1CCCN(C(=O)C(=O)C(C)(C)CC)C1C(=O)O
InChIInChI=1S/C24H35NO6/c1-7-16(18-14-15(30-5)11-12-19(18)31-6)17-10-9-13-25(20(17)23(28)29)22(27)21(26)24(3,4)8-2/h11-12,14,16-17,20H,7-10,13H2,1-6H3,(H,28,29)
InChIKeyHJQNPGFARVOFTR-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.89
Rot. Bonds9

About 3-[1-(2,5-dimethoxyphenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid

3-[1-(2,5-dimethoxyphenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid (PubChem CID 23224740) has the molecular formula C24H35NO6 and a molecular weight of 433.55 g/mol. Its IUPAC name is 3-[1-(2,5-dimethoxyphenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-(2,5-dimethoxyphenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid
PubChem CID23224740
Molecular FormulaC24H35NO6
Molecular Weight433.55 g/mol
Exact Mass433.25
IUPAC Name3-[1-(2,5-dimethoxyphenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid
SMILESCCC(c1cc(OC)ccc1OC)C1CCCN(C(=O)C(=O)C(C)(C)CC)C1C(=O)O
InChIInChI=1S/C24H35NO6/c1-7-16(18-14-15(30-5)11-12-19(18)31-6)17-10-9-13-25(20(17)23(28)29)22(27)21(26)24(3,4)8-2/h11-12,14,16-17,20H,7-10,13H2,1-6H3,(H,28,29)
InChIKeyHJQNPGFARVOFTR-UHFFFAOYSA-N
XLogP3.89
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 11023738
1-[1-(2,5-dimethoxyphenyl)propyl]piperidine-2-carboxylic acid
CID 4559409
(2R)-1-[3-(2,5-dimethoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119372093
2-[4-[(1S)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
CID 24858428
(3R)-1-[(1S)-2-amino-1-(2,5-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124824548
1-[2-amino-1-(2,5-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 44890949
1-[(2,5-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3945279
1-[(2,5-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3323628
1-[(5-bromo-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3686880
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]acetamide
CID 71845058
1-[2-(5,6-dimethoxybenzimidazole-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione
CID 15981161
1-[(2,3-dimethoxyphenyl)-(2,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3966588

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5-dimethoxyphenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid?
The IUPAC name of 3-[1-(2,5-dimethoxyphenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid (CID 23224740) is 3-[1-(2,5-dimethoxyphenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 3-[1-(2,5-dimethoxyphenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid?
The canonical SMILES for 3-[1-(2,5-dimethoxyphenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid is CCC(c1cc(OC)ccc1OC)C1CCCN(C(=O)C(=O)C(C)(C)CC)C1C(=O)O.
What is the InChIKey of 3-[1-(2,5-dimethoxyphenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid?
The InChIKey is HJQNPGFARVOFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO6/c1-7-16(18-14-15(30-5)11-12-19(18)31-6)17-10-9-13-25(20(17)23(28)29)22(27)21(26)24(3,4)8-2/h11-12,14,16-17,20H,7-10,13H2,1-6H3,(H,28,29).
What are the key properties of 3-[1-(2,5-dimethoxyphenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid?
3-[1-(2,5-dimethoxyphenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid has a molecular weight of 433.55 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-dimethoxyphenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 23224740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).