1-[3-[3-(methylcarbamoyl)phenyl]propanoyl]piperidine-3-carboxylic acid

C17H22N2O4 — CID 120512559

IUPAC1-[3-[3-(methylcarbamoyl)phenyl]propanoyl]piperidine-3-carboxylic acid
SMILESCNC(=O)c1cccc(CCC(=O)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C17H22N2O4/c1-18-16(21)13-5-2-4-12(10-13)7-8-15(20)19-9-3-6-14(11-19)17(22)23/h2,4-5,10,14H,3,6-9,11H2,1H3,(H,18,21)(H,22,23)
InChIKeyMXTMLVSQNLOJPN-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.30
Rot. Bonds5

About 1-[3-[3-(methylcarbamoyl)phenyl]propanoyl]piperidine-3-carboxylic acid

1-[3-[3-(methylcarbamoyl)phenyl]propanoyl]piperidine-3-carboxylic acid (PubChem CID 120512559) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 1-[3-[3-(methylcarbamoyl)phenyl]propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-(methylcarbamoyl)phenyl]propanoyl]piperidine-3-carboxylic acid
PubChem CID120512559
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name1-[3-[3-(methylcarbamoyl)phenyl]propanoyl]piperidine-3-carboxylic acid
SMILESCNC(=O)c1cccc(CCC(=O)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C17H22N2O4/c1-18-16(21)13-5-2-4-12(10-13)7-8-15(20)19-9-3-6-14(11-19)17(22)23/h2,4-5,10,14H,3,6-9,11H2,1H3,(H,18,21)(H,22,23)
InChIKeyMXTMLVSQNLOJPN-UHFFFAOYSA-N
XLogP1.30
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-methyl-1-(3-phenylpropanoyl)piperidine-3-carboxamide
CID 154967020
1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 84613853
1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 43119516
(3R)-1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 81118292
methyl 1-[3-(3-aminophenyl)propanoyl]piperidine-3-carboxylate
CID 115533094
3-[3-(1,4-diazabicyclo[3.2.1]octan-4-yl)-3-oxopropyl]-N-methylbenzamide
CID 138035784
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]piperidine-3-carboxylic acid
CID 126786883
2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cyclooctane-1-carboxylic acid
CID 120532940
(3S)-1-(3-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid
CID 119173609
(3R)-1-[3-(4-ethoxyphenyl)propanoyl]piperidine-3-carboxylic acid
CID 124576550
1-[3-(1H-indol-5-yl)propanoyl]piperidine-3-carboxylic acid
CID 120512524
3-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-N-methylbenzamide
CID 111817572

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(methylcarbamoyl)phenyl]propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[3-[3-(methylcarbamoyl)phenyl]propanoyl]piperidine-3-carboxylic acid (CID 120512559) is 1-[3-[3-(methylcarbamoyl)phenyl]propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[3-(methylcarbamoyl)phenyl]propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[3-(methylcarbamoyl)phenyl]propanoyl]piperidine-3-carboxylic acid is CNC(=O)c1cccc(CCC(=O)N2CCCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[3-[3-(methylcarbamoyl)phenyl]propanoyl]piperidine-3-carboxylic acid?
The InChIKey is MXTMLVSQNLOJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-18-16(21)13-5-2-4-12(10-13)7-8-15(20)19-9-3-6-14(11-19)17(22)23/h2,4-5,10,14H,3,6-9,11H2,1H3,(H,18,21)(H,22,23).
What are the key properties of 1-[3-[3-(methylcarbamoyl)phenyl]propanoyl]piperidine-3-carboxylic acid?
1-[3-[3-(methylcarbamoyl)phenyl]propanoyl]piperidine-3-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(methylcarbamoyl)phenyl]propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 120512559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).