3-(3-methoxypropyl)-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid

C20H29NO4 — CID 72876430

IUPAC3-(3-methoxypropyl)-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
SMILESCOCCCC1(C(=O)O)CCCN(C(=O)CCc2ccccc2C)C1
InChIInChI=1S/C20H29NO4/c1-16-7-3-4-8-17(16)9-10-18(22)21-13-5-11-20(15-21,19(23)24)12-6-14-25-2/h3-4,7-8H,5-6,9-15H2,1-2H3,(H,23,24)
InChIKeyHNSWUUCPSBLHDI-UHFFFAOYSA-N
MW347.45 g/mol
LogP3.05
Rot. Bonds8

About 3-(3-methoxypropyl)-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid

3-(3-methoxypropyl)-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid (PubChem CID 72876430) has the molecular formula C20H29NO4 and a molecular weight of 347.45 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(3-methoxypropyl)-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
PubChem CID72876430
Molecular FormulaC20H29NO4
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC Name3-(3-methoxypropyl)-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
SMILESCOCCCC1(C(=O)O)CCCN(C(=O)CCc2ccccc2C)C1
InChIInChI=1S/C20H29NO4/c1-16-7-3-4-8-17(16)9-10-18(22)21-13-5-11-20(15-21,19(23)24)12-6-14-25-2/h3-4,7-8H,5-6,9-15H2,1-2H3,(H,23,24)
InChIKeyHNSWUUCPSBLHDI-UHFFFAOYSA-N
XLogP3.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(3-methoxypropyl)-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 97126186
(3S)-3-(3-methoxypropyl)-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid
CID 97128216
3-(3-methoxypropyl)-1-[(3-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 72852523
1-[1-(methoxymethyl)cyclobutanecarbonyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 72855120
(3S)-3-(3-methoxypropyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylic acid
CID 97117701
3-(2-methoxyethyl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidine-3-carboxylic acid
CID 72915565
1-(2-methoxybenzoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 56918920
(3S)-1-(2,5-dimethylfuran-3-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 97120972
ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(3-methoxypropanoyl)piperidine-3-carboxylate
CID 42346729
3-(3-methoxypropyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid
CID 72849133
1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-4-phenylbutan-1-one
CID 45208804
1-[2-(3,4-difluorophenyl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 72894002

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-(3-methoxypropyl)-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid (CID 72876430) is 3-(3-methoxypropyl)-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-(3-methoxypropyl)-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-(3-methoxypropyl)-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid is COCCCC1(C(=O)O)CCCN(C(=O)CCc2ccccc2C)C1.
What is the InChIKey of 3-(3-methoxypropyl)-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid?
The InChIKey is HNSWUUCPSBLHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-16-7-3-4-8-17(16)9-10-18(22)21-13-5-11-20(15-21,19(23)24)12-6-14-25-2/h3-4,7-8H,5-6,9-15H2,1-2H3,(H,23,24).
What are the key properties of 3-(3-methoxypropyl)-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid?
3-(3-methoxypropyl)-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid has a molecular weight of 347.45 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 72876430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).