methyl (E)-4-[(3-ethylbicyclo[1.1.1]pentane-1-carbonyl)amino]but-2-enoate

C13H19NO3 — CID 167954934

IUPACmethyl (E)-4-[(3-ethylbicyclo[1.1.1]pentane-1-carbonyl)amino]but-2-enoate
SMILESCCC12CC(C(=O)NC/C=C/C(=O)OC)(C1)C2
InChIInChI=1S/C13H19NO3/c1-3-12-7-13(8-12,9-12)11(16)14-6-4-5-10(15)17-2/h4-5H,3,6-9H2,1-2H3,(H,14,16)/b5-4+
InChIKeyQZASPKGBJANQEA-SNAWJCMRSA-N
MW237.30 g/mol
LogP1.41
Rot. Bonds5

About methyl (E)-4-[(3-ethylbicyclo[1.1.1]pentane-1-carbonyl)amino]but-2-enoate

methyl (E)-4-[(3-ethylbicyclo[1.1.1]pentane-1-carbonyl)amino]but-2-enoate (PubChem CID 167954934) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl (E)-4-[(3-ethylbicyclo[1.1.1]pentane-1-carbonyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(3-ethylbicyclo[1.1.1]pentane-1-carbonyl)amino]but-2-enoate
PubChem CID167954934
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl (E)-4-[(3-ethylbicyclo[1.1.1]pentane-1-carbonyl)amino]but-2-enoate
SMILESCCC12CC(C(=O)NC/C=C/C(=O)OC)(C1)C2
InChIInChI=1S/C13H19NO3/c1-3-12-7-13(8-12,9-12)11(16)14-6-4-5-10(15)17-2/h4-5H,3,6-9H2,1-2H3,(H,14,16)/b5-4+
InChIKeyQZASPKGBJANQEA-SNAWJCMRSA-N
XLogP1.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (E)-4-[(3-ethylbicyclo[1.1.1]pentane-1-carbonyl)amino]but-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 methyl (E)-4-[(3-ethylbicyclo[1.1.1]pentane-1-carbonyl)amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[(3-ethylbicyclo[1.1.1]pentane-1-carbonyl)amino]but-2-enoate (CID 167954934) is methyl (E)-4-[(3-ethylbicyclo[1.1.1]pentane-1-carbonyl)amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(3-ethylbicyclo[1.1.1]pentane-1-carbonyl)amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(3-ethylbicyclo[1.1.1]pentane-1-carbonyl)amino]but-2-enoate is CCC12CC(C(=O)NC/C=C/C(=O)OC)(C1)C2.
What is the InChIKey of methyl (E)-4-[(3-ethylbicyclo[1.1.1]pentane-1-carbonyl)amino]but-2-enoate?
The InChIKey is QZASPKGBJANQEA-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-12-7-13(8-12,9-12)11(16)14-6-4-5-10(15)17-2/h4-5H,3,6-9H2,1-2H3,(H,14,16)/b5-4+.
What are the key properties of methyl (E)-4-[(3-ethylbicyclo[1.1.1]pentane-1-carbonyl)amino]but-2-enoate?
methyl (E)-4-[(3-ethylbicyclo[1.1.1]pentane-1-carbonyl)amino]but-2-enoate has a molecular weight of 237.30 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(3-ethylbicyclo[1.1.1]pentane-1-carbonyl)amino]but-2-enoate is sourced from PubChem (CID 167954934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).