3-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]piperidine-1-carboxylic acid

C12H20N2O3 — CID 175378487

IUPAC3-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]piperidine-1-carboxylic acid
SMILESCN(C)/C=C/C(=O)CC1CCCN(C(=O)O)C1
InChIInChI=1S/C12H20N2O3/c1-13(2)7-5-11(15)8-10-4-3-6-14(9-10)12(16)17/h5,7,10H,3-4,6,8-9H2,1-2H3,(H,16,17)/b7-5+
InChIKeyOLBNOTPRTJOJNH-FNORWQNLSA-N
MW240.30 g/mol
LogP1.41
Rot. Bonds4

About 3-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]piperidine-1-carboxylic acid

3-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]piperidine-1-carboxylic acid (PubChem CID 175378487) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]piperidine-1-carboxylic acid
PubChem CID175378487
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name3-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]piperidine-1-carboxylic acid
SMILESCN(C)/C=C/C(=O)CC1CCCN(C(=O)O)C1
InChIInChI=1S/C12H20N2O3/c1-13(2)7-5-11(15)8-10-4-3-6-14(9-10)12(16)17/h5,7,10H,3-4,6,8-9H2,1-2H3,(H,16,17)/b7-5+
InChIKeyOLBNOTPRTJOJNH-FNORWQNLSA-N
XLogP1.41
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]piperidine-1-carboxylic acid (CID 175378487) is 3-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]piperidine-1-carboxylic acid is CN(C)/C=C/C(=O)CC1CCCN(C(=O)O)C1.
What is the InChIKey of 3-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]piperidine-1-carboxylic acid?
The InChIKey is OLBNOTPRTJOJNH-FNORWQNLSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-13(2)7-5-11(15)8-10-4-3-6-14(9-10)12(16)17/h5,7,10H,3-4,6,8-9H2,1-2H3,(H,16,17)/b7-5+.
What are the key properties of 3-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]piperidine-1-carboxylic acid?
3-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]piperidine-1-carboxylic acid has a molecular weight of 240.30 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175378487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).