(3E)-3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid

C13H22N2O4 — CID 67499927

IUPAC(3E)-3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
SMILESC/C=C1\CC(NC(=O)OC(C)(C)C)CN(C(=O)O)C1
InChIInChI=1S/C13H22N2O4/c1-5-9-6-10(8-15(7-9)12(17)18)14-11(16)19-13(2,3)4/h5,10H,6-8H2,1-4H3,(H,14,16)(H,17,18)/b9-5+
InChIKeyBBQBUOPOVZFVQF-WEVVVXLNSA-N
MW270.33 g/mol
LogP2.21
Rot. Bonds1

About (3E)-3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid

(3E)-3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid (PubChem CID 67499927) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is (3E)-3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3E)-3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
PubChem CID67499927
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name(3E)-3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
SMILESC/C=C1\CC(NC(=O)OC(C)(C)C)CN(C(=O)O)C1
InChIInChI=1S/C13H22N2O4/c1-5-9-6-10(8-15(7-9)12(17)18)14-11(16)19-13(2,3)4/h5,10H,6-8H2,1-4H3,(H,14,16)(H,17,18)/b9-5+
InChIKeyBBQBUOPOVZFVQF-WEVVVXLNSA-N
XLogP2.21
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3E)-3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic 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 (3E)-3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid?
The IUPAC name of (3E)-3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid (CID 67499927) is (3E)-3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3E)-3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid?
The canonical SMILES for (3E)-3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid is C/C=C1\CC(NC(=O)OC(C)(C)C)CN(C(=O)O)C1.
What is the InChIKey of (3E)-3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid?
The InChIKey is BBQBUOPOVZFVQF-WEVVVXLNSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-5-9-6-10(8-15(7-9)12(17)18)14-11(16)19-13(2,3)4/h5,10H,6-8H2,1-4H3,(H,14,16)(H,17,18)/b9-5+.
What are the key properties of (3E)-3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid?
(3E)-3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 2.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67499927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).