(E)-3-[(1-methyl-6-oxopiperidin-3-yl)amino]prop-2-enoic acid

C9H14N2O3 — CID 103252998

IUPAC(E)-3-[(1-methyl-6-oxopiperidin-3-yl)amino]prop-2-enoic acid
SMILESCN1CC(N/C=C/C(=O)O)CCC1=O
InChIInChI=1S/C9H14N2O3/c1-11-6-7(2-3-8(11)12)10-5-4-9(13)14/h4-5,7,10H,2-3,6H2,1H3,(H,13,14)/b5-4+
InChIKeyYUQRVYOQUDRVKA-SNAWJCMRSA-N
MW198.22 g/mol
LogP-0.20
Rot. Bonds3

About (E)-3-[(1-methyl-6-oxopiperidin-3-yl)amino]prop-2-enoic acid

(E)-3-[(1-methyl-6-oxopiperidin-3-yl)amino]prop-2-enoic acid (PubChem CID 103252998) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is (E)-3-[(1-methyl-6-oxopiperidin-3-yl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(1-methyl-6-oxopiperidin-3-yl)amino]prop-2-enoic acid
PubChem CID103252998
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name(E)-3-[(1-methyl-6-oxopiperidin-3-yl)amino]prop-2-enoic acid
SMILESCN1CC(N/C=C/C(=O)O)CCC1=O
InChIInChI=1S/C9H14N2O3/c1-11-6-7(2-3-8(11)12)10-5-4-9(13)14/h4-5,7,10H,2-3,6H2,1H3,(H,13,14)/b5-4+
InChIKeyYUQRVYOQUDRVKA-SNAWJCMRSA-N
XLogP-0.20
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[(1-methyl-6-oxopiperidin-3-yl)amino]prop-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 (E)-3-[(1-methyl-6-oxopiperidin-3-yl)amino]prop-2-enoic acid?
The IUPAC name of (E)-3-[(1-methyl-6-oxopiperidin-3-yl)amino]prop-2-enoic acid (CID 103252998) is (E)-3-[(1-methyl-6-oxopiperidin-3-yl)amino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(1-methyl-6-oxopiperidin-3-yl)amino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(1-methyl-6-oxopiperidin-3-yl)amino]prop-2-enoic acid is CN1CC(N/C=C/C(=O)O)CCC1=O.
What is the InChIKey of (E)-3-[(1-methyl-6-oxopiperidin-3-yl)amino]prop-2-enoic acid?
The InChIKey is YUQRVYOQUDRVKA-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-11-6-7(2-3-8(11)12)10-5-4-9(13)14/h4-5,7,10H,2-3,6H2,1H3,(H,13,14)/b5-4+.
What are the key properties of (E)-3-[(1-methyl-6-oxopiperidin-3-yl)amino]prop-2-enoic acid?
(E)-3-[(1-methyl-6-oxopiperidin-3-yl)amino]prop-2-enoic acid has a molecular weight of 198.22 g/mol, XLogP of -0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1-methyl-6-oxopiperidin-3-yl)amino]prop-2-enoic acid is sourced from PubChem (CID 103252998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).