2-piperidin-1-ylethyl (Z)-2-cyano-3-hydroxybut-2-enoate

C12H18N2O3 — CID 67841663

IUPAC2-piperidin-1-ylethyl (Z)-2-cyano-3-hydroxybut-2-enoate
SMILESC/C(O)=C(\C#N)C(=O)OCCN1CCCCC1
InChIInChI=1S/C12H18N2O3/c1-10(15)11(9-13)12(16)17-8-7-14-5-3-2-4-6-14/h15H,2-8H2,1H3/b11-10-
InChIKeyUPORNCWYKVCUDC-KHPPLWFESA-N
MW238.29 g/mol
LogP1.37
Rot. Bonds4

About 2-piperidin-1-ylethyl (Z)-2-cyano-3-hydroxybut-2-enoate

2-piperidin-1-ylethyl (Z)-2-cyano-3-hydroxybut-2-enoate (PubChem CID 67841663) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl (Z)-2-cyano-3-hydroxybut-2-enoate.

Molecular Properties

Compound Name2-piperidin-1-ylethyl (Z)-2-cyano-3-hydroxybut-2-enoate
PubChem CID67841663
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-piperidin-1-ylethyl (Z)-2-cyano-3-hydroxybut-2-enoate
SMILESC/C(O)=C(\C#N)C(=O)OCCN1CCCCC1
InChIInChI=1S/C12H18N2O3/c1-10(15)11(9-13)12(16)17-8-7-14-5-3-2-4-6-14/h15H,2-8H2,1H3/b11-10-
InChIKeyUPORNCWYKVCUDC-KHPPLWFESA-N
XLogP1.37
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-piperidin-1-ylethyl (Z)-2-cyano-3-hydroxybut-2-enoate 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 2-piperidin-1-ylethyl (Z)-2-cyano-3-hydroxybut-2-enoate?
The IUPAC name of 2-piperidin-1-ylethyl (Z)-2-cyano-3-hydroxybut-2-enoate (CID 67841663) is 2-piperidin-1-ylethyl (Z)-2-cyano-3-hydroxybut-2-enoate.
What is the SMILES notation for 2-piperidin-1-ylethyl (Z)-2-cyano-3-hydroxybut-2-enoate?
The canonical SMILES for 2-piperidin-1-ylethyl (Z)-2-cyano-3-hydroxybut-2-enoate is C/C(O)=C(\C#N)C(=O)OCCN1CCCCC1.
What is the InChIKey of 2-piperidin-1-ylethyl (Z)-2-cyano-3-hydroxybut-2-enoate?
The InChIKey is UPORNCWYKVCUDC-KHPPLWFESA-N. The full InChI is InChI=1S/C12H18N2O3/c1-10(15)11(9-13)12(16)17-8-7-14-5-3-2-4-6-14/h15H,2-8H2,1H3/b11-10-.
What are the key properties of 2-piperidin-1-ylethyl (Z)-2-cyano-3-hydroxybut-2-enoate?
2-piperidin-1-ylethyl (Z)-2-cyano-3-hydroxybut-2-enoate has a molecular weight of 238.29 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ylethyl (Z)-2-cyano-3-hydroxybut-2-enoate is sourced from PubChem (CID 67841663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).