ethyl 3-methoxy-1-methyl-4-(prop-2-enoxycarbonylamino)pyrrole-2-carboxylate

C13H18N2O5 — CID 15509506

IUPACethyl 3-methoxy-1-methyl-4-(prop-2-enoxycarbonylamino)pyrrole-2-carboxylate
SMILESC=CCOC(=O)Nc1cn(C)c(C(=O)OCC)c1OC
InChIInChI=1S/C13H18N2O5/c1-5-7-20-13(17)14-9-8-15(3)10(11(9)18-4)12(16)19-6-2/h5,8H,1,6-7H2,2-4H3,(H,14,17)
InChIKeyVBXQLHSSHHNOCZ-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.94
Rot. Bonds6

About ethyl 3-methoxy-1-methyl-4-(prop-2-enoxycarbonylamino)pyrrole-2-carboxylate

ethyl 3-methoxy-1-methyl-4-(prop-2-enoxycarbonylamino)pyrrole-2-carboxylate (PubChem CID 15509506) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is ethyl 3-methoxy-1-methyl-4-(prop-2-enoxycarbonylamino)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methoxy-1-methyl-4-(prop-2-enoxycarbonylamino)pyrrole-2-carboxylate
PubChem CID15509506
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Nameethyl 3-methoxy-1-methyl-4-(prop-2-enoxycarbonylamino)pyrrole-2-carboxylate
SMILESC=CCOC(=O)Nc1cn(C)c(C(=O)OCC)c1OC
InChIInChI=1S/C13H18N2O5/c1-5-7-20-13(17)14-9-8-15(3)10(11(9)18-4)12(16)19-6-2/h5,8H,1,6-7H2,2-4H3,(H,14,17)
InChIKeyVBXQLHSSHHNOCZ-UHFFFAOYSA-N
XLogP1.94
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-methoxy-1-methyl-4-(prop-2-enoxycarbonylamino)pyrrole-2-carboxylate 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 ethyl 3-methoxy-1-methyl-4-(prop-2-enoxycarbonylamino)pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-methoxy-1-methyl-4-(prop-2-enoxycarbonylamino)pyrrole-2-carboxylate (CID 15509506) is ethyl 3-methoxy-1-methyl-4-(prop-2-enoxycarbonylamino)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-methoxy-1-methyl-4-(prop-2-enoxycarbonylamino)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-methoxy-1-methyl-4-(prop-2-enoxycarbonylamino)pyrrole-2-carboxylate is C=CCOC(=O)Nc1cn(C)c(C(=O)OCC)c1OC.
What is the InChIKey of ethyl 3-methoxy-1-methyl-4-(prop-2-enoxycarbonylamino)pyrrole-2-carboxylate?
The InChIKey is VBXQLHSSHHNOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-5-7-20-13(17)14-9-8-15(3)10(11(9)18-4)12(16)19-6-2/h5,8H,1,6-7H2,2-4H3,(H,14,17).
What are the key properties of ethyl 3-methoxy-1-methyl-4-(prop-2-enoxycarbonylamino)pyrrole-2-carboxylate?
ethyl 3-methoxy-1-methyl-4-(prop-2-enoxycarbonylamino)pyrrole-2-carboxylate has a molecular weight of 282.30 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methoxy-1-methyl-4-(prop-2-enoxycarbonylamino)pyrrole-2-carboxylate is sourced from PubChem (CID 15509506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).