methyl 4-(2-cyclopropylpropanoylamino)-2-methylbut-2-enoate

C12H19NO3 — CID 136561250

IUPACmethyl 4-(2-cyclopropylpropanoylamino)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCNC(=O)C(C)C1CC1
InChIInChI=1S/C12H19NO3/c1-8(12(15)16-3)6-7-13-11(14)9(2)10-4-5-10/h6,9-10H,4-5,7H2,1-3H3,(H,13,14)
InChIKeyFELTXHRUKUJCKG-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.27
Rot. Bonds5

About methyl 4-(2-cyclopropylpropanoylamino)-2-methylbut-2-enoate

methyl 4-(2-cyclopropylpropanoylamino)-2-methylbut-2-enoate (PubChem CID 136561250) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl 4-(2-cyclopropylpropanoylamino)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(2-cyclopropylpropanoylamino)-2-methylbut-2-enoate
PubChem CID136561250
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namemethyl 4-(2-cyclopropylpropanoylamino)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCNC(=O)C(C)C1CC1
InChIInChI=1S/C12H19NO3/c1-8(12(15)16-3)6-7-13-11(14)9(2)10-4-5-10/h6,9-10H,4-5,7H2,1-3H3,(H,13,14)
InChIKeyFELTXHRUKUJCKG-UHFFFAOYSA-N
XLogP1.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-(2-cyclopropylpropanoylamino)-2-methylbut-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 4-(2-cyclopropylpropanoylamino)-2-methylbut-2-enoate?
The IUPAC name of methyl 4-(2-cyclopropylpropanoylamino)-2-methylbut-2-enoate (CID 136561250) is methyl 4-(2-cyclopropylpropanoylamino)-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-(2-cyclopropylpropanoylamino)-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-(2-cyclopropylpropanoylamino)-2-methylbut-2-enoate is COC(=O)C(C)=CCNC(=O)C(C)C1CC1.
What is the InChIKey of methyl 4-(2-cyclopropylpropanoylamino)-2-methylbut-2-enoate?
The InChIKey is FELTXHRUKUJCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-8(12(15)16-3)6-7-13-11(14)9(2)10-4-5-10/h6,9-10H,4-5,7H2,1-3H3,(H,13,14).
What are the key properties of methyl 4-(2-cyclopropylpropanoylamino)-2-methylbut-2-enoate?
methyl 4-(2-cyclopropylpropanoylamino)-2-methylbut-2-enoate has a molecular weight of 225.29 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-cyclopropylpropanoylamino)-2-methylbut-2-enoate is sourced from PubChem (CID 136561250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).