1-[3-(4-ethoxyphenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid

C18H25NO4 — CID 122118652

IUPAC1-[3-(4-ethoxyphenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCOc1ccc(CCC(=O)N2CC(C)CC(C(=O)O)C2)cc1
InChIInChI=1S/C18H25NO4/c1-3-23-16-7-4-14(5-8-16)6-9-17(20)19-11-13(2)10-15(12-19)18(21)22/h4-5,7-8,13,15H,3,6,9-12H2,1-2H3,(H,21,22)
InChIKeyRVOLCDHVJZMASW-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.59
Rot. Bonds6

About 1-[3-(4-ethoxyphenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid

1-[3-(4-ethoxyphenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122118652) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-[3-(4-ethoxyphenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-ethoxyphenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122118652
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name1-[3-(4-ethoxyphenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCOc1ccc(CCC(=O)N2CC(C)CC(C(=O)O)C2)cc1
InChIInChI=1S/C18H25NO4/c1-3-23-16-7-4-14(5-8-16)6-9-17(20)19-11-13(2)10-15(12-19)18(21)22/h4-5,7-8,13,15H,3,6,9-12H2,1-2H3,(H,21,22)
InChIKeyRVOLCDHVJZMASW-UHFFFAOYSA-N
XLogP2.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[3-(4-ethoxyphenyl)propanoyl]piperidine-3-carboxylic acid
CID 124576550
1-[4-(4-fluorophenoxy)butanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118917
5-methyl-1-[4-(4-methylphenyl)butanoyl]piperidine-3-carboxylic acid
CID 122118846
3-(4-ethoxyphenyl)-1-(4-propanoylpiperidin-1-yl)propan-1-one
CID 112536917
1-[3-(4-propoxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 119166313
1-[2-(2-ethoxyphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119451
6-[3-(4-ethoxyphenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174466
5-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122119535
(2S,3S)-1-[3-(4-ethoxyphenyl)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115501
1-[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-3-(4-ethoxyphenyl)propan-1-one
CID 97369396
1-[2-(3,4-dimethylphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119479
1-[2-(4-ethoxyphenyl)acetyl]piperidine-4-carboxylic acid
CID 43238969

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethoxyphenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[3-(4-ethoxyphenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid (CID 122118652) is 1-[3-(4-ethoxyphenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(4-ethoxyphenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(4-ethoxyphenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid is CCOc1ccc(CCC(=O)N2CC(C)CC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[3-(4-ethoxyphenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is RVOLCDHVJZMASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-3-23-16-7-4-14(5-8-16)6-9-17(20)19-11-13(2)10-15(12-19)18(21)22/h4-5,7-8,13,15H,3,6,9-12H2,1-2H3,(H,21,22).
What are the key properties of 1-[3-(4-ethoxyphenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid?
1-[3-(4-ethoxyphenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethoxyphenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122118652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).