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

C12H20N2O3 — CID 175378488

IUPAC3-[4-(dimethylamino)-2-oxobut-3-enyl]piperidine-1-carboxylic acid
SMILESCN(C)C=CC(=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)
InChIKeyOLBNOTPRTJOJNH-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.41
Rot. Bonds4

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

3-[4-(dimethylamino)-2-oxobut-3-enyl]piperidine-1-carboxylic acid (PubChem CID 175378488) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-[4-(dimethylamino)-2-oxobut-3-enyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-(dimethylamino)-2-oxobut-3-enyl]piperidine-1-carboxylic acid
PubChem CID175378488
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name3-[4-(dimethylamino)-2-oxobut-3-enyl]piperidine-1-carboxylic acid
SMILESCN(C)C=CC(=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)
InChIKeyOLBNOTPRTJOJNH-UHFFFAOYSA-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-[4-(dimethylamino)-2-oxobut-3-enyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[4-(dimethylamino)-2-oxobut-3-enyl]piperidine-1-carboxylic acid (CID 175378488) is 3-[4-(dimethylamino)-2-oxobut-3-enyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[4-(dimethylamino)-2-oxobut-3-enyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[4-(dimethylamino)-2-oxobut-3-enyl]piperidine-1-carboxylic acid is CN(C)C=CC(=O)CC1CCCN(C(=O)O)C1.
What is the InChIKey of 3-[4-(dimethylamino)-2-oxobut-3-enyl]piperidine-1-carboxylic acid?
The InChIKey is OLBNOTPRTJOJNH-UHFFFAOYSA-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).
What are the key properties of 3-[4-(dimethylamino)-2-oxobut-3-enyl]piperidine-1-carboxylic acid?
3-[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-[4-(dimethylamino)-2-oxobut-3-enyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175378488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).