[(E)-1-[5-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethylideneamino] acetate

C14H19N3O4 — CID 135472368

IUPAC[(E)-1-[5-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethylideneamino] acetate
SMILESCC(=O)O/N=C(\C)c1[nH]c(C)c(/C(C)=N/OC(C)=O)c1C
InChIInChI=1S/C14H19N3O4/c1-7-13(9(3)16-20-11(5)18)8(2)15-14(7)10(4)17-21-12(6)19/h15H,1-6H3/b16-9+,17-10+
InChIKeyPQHLACBGWZPXLU-CZCYGEDCSA-N
MW293.32 g/mol
LogP2.21
Rot. Bonds4

About [(E)-1-[5-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethylideneamino] acetate

[(E)-1-[5-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethylideneamino] acetate (PubChem CID 135472368) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is [(E)-1-[5-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethylideneamino] acetate.

Molecular Properties

Compound Name[(E)-1-[5-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethylideneamino] acetate
PubChem CID135472368
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name[(E)-1-[5-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethylideneamino] acetate
SMILESCC(=O)O/N=C(\C)c1[nH]c(C)c(/C(C)=N/OC(C)=O)c1C
InChIInChI=1S/C14H19N3O4/c1-7-13(9(3)16-20-11(5)18)8(2)15-14(7)10(4)17-21-12(6)19/h15H,1-6H3/b16-9+,17-10+
InChIKeyPQHLACBGWZPXLU-CZCYGEDCSA-N
XLogP2.21
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-[5-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethylideneamino] acetate?
The IUPAC name of [(E)-1-[5-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethylideneamino] acetate (CID 135472368) is [(E)-1-[5-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethylideneamino] acetate.
What is the SMILES notation for [(E)-1-[5-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethylideneamino] acetate?
The canonical SMILES for [(E)-1-[5-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethylideneamino] acetate is CC(=O)O/N=C(\C)c1[nH]c(C)c(/C(C)=N/OC(C)=O)c1C.
What is the InChIKey of [(E)-1-[5-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethylideneamino] acetate?
The InChIKey is PQHLACBGWZPXLU-CZCYGEDCSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-7-13(9(3)16-20-11(5)18)8(2)15-14(7)10(4)17-21-12(6)19/h15H,1-6H3/b16-9+,17-10+.
What are the key properties of [(E)-1-[5-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethylideneamino] acetate?
[(E)-1-[5-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethylideneamino] acetate has a molecular weight of 293.32 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[5-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethylideneamino] acetate is sourced from PubChem (CID 135472368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).