4-(3-carbamoylpiperidin-1-yl)but-2-enoic acid

C10H16N2O3 — CID 76940941

IUPAC4-(3-carbamoylpiperidin-1-yl)but-2-enoic acid
SMILESNC(=O)C1CCCN(CC=CC(=O)O)C1
InChIInChI=1S/C10H16N2O3/c11-10(15)8-3-1-5-12(7-8)6-2-4-9(13)14/h2,4,8H,1,3,5-7H2,(H2,11,15)(H,13,14)
InChIKeyPVYFZMFNFFBVGR-UHFFFAOYSA-N
MW212.25 g/mol
LogP-0.18
Rot. Bonds4

About 4-(3-carbamoylpiperidin-1-yl)but-2-enoic acid

4-(3-carbamoylpiperidin-1-yl)but-2-enoic acid (PubChem CID 76940941) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 4-(3-carbamoylpiperidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name4-(3-carbamoylpiperidin-1-yl)but-2-enoic acid
PubChem CID76940941
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name4-(3-carbamoylpiperidin-1-yl)but-2-enoic acid
SMILESNC(=O)C1CCCN(CC=CC(=O)O)C1
InChIInChI=1S/C10H16N2O3/c11-10(15)8-3-1-5-12(7-8)6-2-4-9(13)14/h2,4,8H,1,3,5-7H2,(H2,11,15)(H,13,14)
InChIKeyPVYFZMFNFFBVGR-UHFFFAOYSA-N
XLogP-0.18
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-carbamoylpiperidin-1-yl)but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-carbamoylpiperidin-1-yl)but-2-enoic acid?
The IUPAC name of 4-(3-carbamoylpiperidin-1-yl)but-2-enoic acid (CID 76940941) is 4-(3-carbamoylpiperidin-1-yl)but-2-enoic acid.
What is the SMILES notation for 4-(3-carbamoylpiperidin-1-yl)but-2-enoic acid?
The canonical SMILES for 4-(3-carbamoylpiperidin-1-yl)but-2-enoic acid is NC(=O)C1CCCN(CC=CC(=O)O)C1.
What is the InChIKey of 4-(3-carbamoylpiperidin-1-yl)but-2-enoic acid?
The InChIKey is PVYFZMFNFFBVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c11-10(15)8-3-1-5-12(7-8)6-2-4-9(13)14/h2,4,8H,1,3,5-7H2,(H2,11,15)(H,13,14).
What are the key properties of 4-(3-carbamoylpiperidin-1-yl)but-2-enoic acid?
4-(3-carbamoylpiperidin-1-yl)but-2-enoic acid has a molecular weight of 212.25 g/mol, XLogP of -0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carbamoylpiperidin-1-yl)but-2-enoic acid is sourced from PubChem (CID 76940941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).