[2-[4-carbamoyl-5-(carbamoylamino)-1H-pyrrol-2-yl]-4-methylphenyl] acetate

C15H16N4O4 — CID 145464632

IUPAC[2-[4-carbamoyl-5-(carbamoylamino)-1H-pyrrol-2-yl]-4-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(C)cc1-c1cc(C(N)=O)c(NC(N)=O)[nH]1
InChIInChI=1S/C15H16N4O4/c1-7-3-4-12(23-8(2)20)9(5-7)11-6-10(13(16)21)14(18-11)19-15(17)22/h3-6,18H,1-2H3,(H2,16,21)(H3,17,19,22)
InChIKeyVQLOERAYZGHPIY-UHFFFAOYSA-N
MW316.32 g/mol
LogP1.50
Rot. Bonds4

About [2-[4-carbamoyl-5-(carbamoylamino)-1H-pyrrol-2-yl]-4-methylphenyl] acetate

[2-[4-carbamoyl-5-(carbamoylamino)-1H-pyrrol-2-yl]-4-methylphenyl] acetate (PubChem CID 145464632) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is [2-[4-carbamoyl-5-(carbamoylamino)-1H-pyrrol-2-yl]-4-methylphenyl] acetate.

Molecular Properties

Compound Name[2-[4-carbamoyl-5-(carbamoylamino)-1H-pyrrol-2-yl]-4-methylphenyl] acetate
PubChem CID145464632
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name[2-[4-carbamoyl-5-(carbamoylamino)-1H-pyrrol-2-yl]-4-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(C)cc1-c1cc(C(N)=O)c(NC(N)=O)[nH]1
InChIInChI=1S/C15H16N4O4/c1-7-3-4-12(23-8(2)20)9(5-7)11-6-10(13(16)21)14(18-11)19-15(17)22/h3-6,18H,1-2H3,(H2,16,21)(H3,17,19,22)
InChIKeyVQLOERAYZGHPIY-UHFFFAOYSA-N
XLogP1.50
TPSA140.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-carbamoyl-5-(carbamoylamino)-1H-pyrrol-2-yl]-4-methylphenyl] acetate?
The IUPAC name of [2-[4-carbamoyl-5-(carbamoylamino)-1H-pyrrol-2-yl]-4-methylphenyl] acetate (CID 145464632) is [2-[4-carbamoyl-5-(carbamoylamino)-1H-pyrrol-2-yl]-4-methylphenyl] acetate.
What is the SMILES notation for [2-[4-carbamoyl-5-(carbamoylamino)-1H-pyrrol-2-yl]-4-methylphenyl] acetate?
The canonical SMILES for [2-[4-carbamoyl-5-(carbamoylamino)-1H-pyrrol-2-yl]-4-methylphenyl] acetate is CC(=O)Oc1ccc(C)cc1-c1cc(C(N)=O)c(NC(N)=O)[nH]1.
What is the InChIKey of [2-[4-carbamoyl-5-(carbamoylamino)-1H-pyrrol-2-yl]-4-methylphenyl] acetate?
The InChIKey is VQLOERAYZGHPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4/c1-7-3-4-12(23-8(2)20)9(5-7)11-6-10(13(16)21)14(18-11)19-15(17)22/h3-6,18H,1-2H3,(H2,16,21)(H3,17,19,22).
What are the key properties of [2-[4-carbamoyl-5-(carbamoylamino)-1H-pyrrol-2-yl]-4-methylphenyl] acetate?
[2-[4-carbamoyl-5-(carbamoylamino)-1H-pyrrol-2-yl]-4-methylphenyl] acetate has a molecular weight of 316.32 g/mol, XLogP of 1.50, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-carbamoyl-5-(carbamoylamino)-1H-pyrrol-2-yl]-4-methylphenyl] acetate is sourced from PubChem (CID 145464632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).