1-prop-2-enoylpiperidine-3,4-dicarboxylic acid

C10H13NO5 — CID 112567977

IUPAC1-prop-2-enoylpiperidine-3,4-dicarboxylic acid
SMILESC=CC(=O)N1CCC(C(=O)O)C(C(=O)O)C1
InChIInChI=1S/C10H13NO5/c1-2-8(12)11-4-3-6(9(13)14)7(5-11)10(15)16/h2,6-7H,1,3-5H2,(H,13,14)(H,15,16)
InChIKeyNGVNJQMVIAJMBD-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.19
Rot. Bonds3

About 1-prop-2-enoylpiperidine-3,4-dicarboxylic acid

1-prop-2-enoylpiperidine-3,4-dicarboxylic acid (PubChem CID 112567977) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is 1-prop-2-enoylpiperidine-3,4-dicarboxylic acid.

Molecular Properties

Compound Name1-prop-2-enoylpiperidine-3,4-dicarboxylic acid
PubChem CID112567977
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Name1-prop-2-enoylpiperidine-3,4-dicarboxylic acid
SMILESC=CC(=O)N1CCC(C(=O)O)C(C(=O)O)C1
InChIInChI=1S/C10H13NO5/c1-2-8(12)11-4-3-6(9(13)14)7(5-11)10(15)16/h2,6-7H,1,3-5H2,(H,13,14)(H,15,16)
InChIKeyNGVNJQMVIAJMBD-UHFFFAOYSA-N
XLogP-0.19
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-1-prop-2-enoylpiperidine-3-carboxylic acid
CID 155822941
1-[(3S)-3-sulfanylpyrrolidin-1-yl]prop-2-en-1-one
CID 138538887
(3S)-1-prop-2-enoylpyrrolidine-3-carbaldehyde
CID 166115678
[(3R)-1-prop-2-enoylpyrrolidin-3-yl]carbamic acid
CID 155344249
2-methyl-1-prop-2-enoylpyrrolidine-3-carboxylic acid
CID 79364112
1-(4-methylpiperidine-1-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918481
methane;1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 145271377
1-[3-methyl-4-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 176981883
1-[(3S)-3-(azetidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 177022778
2-methyl-4-prop-2-enoylpiperazine-1-carboxylic acid
CID 135149025
1-(2-amino-2-methylpropanoyl)piperidine-3,4-dicarboxylic acid
CID 112568085
1-(bicyclo[3.1.0]hexane-3-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918202

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enoylpiperidine-3,4-dicarboxylic acid?
The IUPAC name of 1-prop-2-enoylpiperidine-3,4-dicarboxylic acid (CID 112567977) is 1-prop-2-enoylpiperidine-3,4-dicarboxylic acid.
What is the SMILES notation for 1-prop-2-enoylpiperidine-3,4-dicarboxylic acid?
The canonical SMILES for 1-prop-2-enoylpiperidine-3,4-dicarboxylic acid is C=CC(=O)N1CCC(C(=O)O)C(C(=O)O)C1.
What is the InChIKey of 1-prop-2-enoylpiperidine-3,4-dicarboxylic acid?
The InChIKey is NGVNJQMVIAJMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5/c1-2-8(12)11-4-3-6(9(13)14)7(5-11)10(15)16/h2,6-7H,1,3-5H2,(H,13,14)(H,15,16).
What are the key properties of 1-prop-2-enoylpiperidine-3,4-dicarboxylic acid?
1-prop-2-enoylpiperidine-3,4-dicarboxylic acid has a molecular weight of 227.22 g/mol, XLogP of -0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enoylpiperidine-3,4-dicarboxylic acid is sourced from PubChem (CID 112567977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).