methyl 4-[(Z)-1-amino-3-propan-2-yliminoprop-1-enyl]-3-methyl-1H-pyrrole-2-carboxylate

C13H19N3O2 — CID 176977875

IUPACmethyl 4-[(Z)-1-amino-3-propan-2-yliminoprop-1-enyl]-3-methyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(/C(N)=C/C=N/C(C)C)c1C
InChIInChI=1S/C13H19N3O2/c1-8(2)15-6-5-11(14)10-7-16-12(9(10)3)13(17)18-4/h5-8,16H,14H2,1-4H3/b11-5-,15-6+
InChIKeyJQEOWVORMSFSIF-PGXQJWPDSA-N
MW249.31 g/mol
LogP1.89
Rot. Bonds4

About methyl 4-[(Z)-1-amino-3-propan-2-yliminoprop-1-enyl]-3-methyl-1H-pyrrole-2-carboxylate

methyl 4-[(Z)-1-amino-3-propan-2-yliminoprop-1-enyl]-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 176977875) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 4-[(Z)-1-amino-3-propan-2-yliminoprop-1-enyl]-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(Z)-1-amino-3-propan-2-yliminoprop-1-enyl]-3-methyl-1H-pyrrole-2-carboxylate
PubChem CID176977875
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Namemethyl 4-[(Z)-1-amino-3-propan-2-yliminoprop-1-enyl]-3-methyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(/C(N)=C/C=N/C(C)C)c1C
InChIInChI=1S/C13H19N3O2/c1-8(2)15-6-5-11(14)10-7-16-12(9(10)3)13(17)18-4/h5-8,16H,14H2,1-4H3/b11-5-,15-6+
InChIKeyJQEOWVORMSFSIF-PGXQJWPDSA-N
XLogP1.89
TPSA80.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-1-amino-3-propan-2-yliminoprop-1-enyl]-3-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(Z)-1-amino-3-propan-2-yliminoprop-1-enyl]-3-methyl-1H-pyrrole-2-carboxylate (CID 176977875) is methyl 4-[(Z)-1-amino-3-propan-2-yliminoprop-1-enyl]-3-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(Z)-1-amino-3-propan-2-yliminoprop-1-enyl]-3-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(Z)-1-amino-3-propan-2-yliminoprop-1-enyl]-3-methyl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]cc(/C(N)=C/C=N/C(C)C)c1C.
What is the InChIKey of methyl 4-[(Z)-1-amino-3-propan-2-yliminoprop-1-enyl]-3-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is JQEOWVORMSFSIF-PGXQJWPDSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-8(2)15-6-5-11(14)10-7-16-12(9(10)3)13(17)18-4/h5-8,16H,14H2,1-4H3/b11-5-,15-6+.
What are the key properties of methyl 4-[(Z)-1-amino-3-propan-2-yliminoprop-1-enyl]-3-methyl-1H-pyrrole-2-carboxylate?
methyl 4-[(Z)-1-amino-3-propan-2-yliminoprop-1-enyl]-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-1-amino-3-propan-2-yliminoprop-1-enyl]-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 176977875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).