ethyl 4-acetyl-1-(carbamoylamino)-2-methylpyrrole-3-carboxylate

C11H15N3O4 — CID 11128812

IUPACethyl 4-acetyl-1-(carbamoylamino)-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C(C)=O)cn(NC(N)=O)c1C
InChIInChI=1S/C11H15N3O4/c1-4-18-10(16)9-6(2)14(13-11(12)17)5-8(9)7(3)15/h5H,4H2,1-3H3,(H3,12,13,17)
InChIKeyOGWQBOCPNSNXII-UHFFFAOYSA-N
MW253.26 g/mol
LogP0.80
Rot. Bonds4

About ethyl 4-acetyl-1-(carbamoylamino)-2-methylpyrrole-3-carboxylate

ethyl 4-acetyl-1-(carbamoylamino)-2-methylpyrrole-3-carboxylate (PubChem CID 11128812) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is ethyl 4-acetyl-1-(carbamoylamino)-2-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-1-(carbamoylamino)-2-methylpyrrole-3-carboxylate
PubChem CID11128812
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Nameethyl 4-acetyl-1-(carbamoylamino)-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C(C)=O)cn(NC(N)=O)c1C
InChIInChI=1S/C11H15N3O4/c1-4-18-10(16)9-6(2)14(13-11(12)17)5-8(9)7(3)15/h5H,4H2,1-3H3,(H3,12,13,17)
InChIKeyOGWQBOCPNSNXII-UHFFFAOYSA-N
XLogP0.80
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-1-(carbamoylamino)-2-methylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-acetyl-1-(carbamoylamino)-2-methylpyrrole-3-carboxylate (CID 11128812) is ethyl 4-acetyl-1-(carbamoylamino)-2-methylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-1-(carbamoylamino)-2-methylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-acetyl-1-(carbamoylamino)-2-methylpyrrole-3-carboxylate is CCOC(=O)c1c(C(C)=O)cn(NC(N)=O)c1C.
What is the InChIKey of ethyl 4-acetyl-1-(carbamoylamino)-2-methylpyrrole-3-carboxylate?
The InChIKey is OGWQBOCPNSNXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-4-18-10(16)9-6(2)14(13-11(12)17)5-8(9)7(3)15/h5H,4H2,1-3H3,(H3,12,13,17).
What are the key properties of ethyl 4-acetyl-1-(carbamoylamino)-2-methylpyrrole-3-carboxylate?
ethyl 4-acetyl-1-(carbamoylamino)-2-methylpyrrole-3-carboxylate has a molecular weight of 253.26 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-1-(carbamoylamino)-2-methylpyrrole-3-carboxylate is sourced from PubChem (CID 11128812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).