dimethyl 1-(carbamoylamino)-2-(2-methoxy-2-oxoethyl)-5-methylpyrrole-3,4-dicarboxylate

C13H17N3O7 — CID 13399096

IUPACdimethyl 1-(carbamoylamino)-2-(2-methoxy-2-oxoethyl)-5-methylpyrrole-3,4-dicarboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)c(C(=O)OC)c(C)n1NC(N)=O
InChIInChI=1S/C13H17N3O7/c1-6-9(11(18)22-3)10(12(19)23-4)7(5-8(17)21-2)16(6)15-13(14)20/h5H2,1-4H3,(H3,14,15,20)
InChIKeyFCHHGXSDLLMHTM-UHFFFAOYSA-N
MW327.29 g/mol
LogP-0.29
Rot. Bonds5

About dimethyl 1-(carbamoylamino)-2-(2-methoxy-2-oxoethyl)-5-methylpyrrole-3,4-dicarboxylate

dimethyl 1-(carbamoylamino)-2-(2-methoxy-2-oxoethyl)-5-methylpyrrole-3,4-dicarboxylate (PubChem CID 13399096) has the molecular formula C13H17N3O7 and a molecular weight of 327.29 g/mol. Its IUPAC name is dimethyl 1-(carbamoylamino)-2-(2-methoxy-2-oxoethyl)-5-methylpyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(carbamoylamino)-2-(2-methoxy-2-oxoethyl)-5-methylpyrrole-3,4-dicarboxylate
PubChem CID13399096
Molecular FormulaC13H17N3O7
Molecular Weight327.29 g/mol
Exact Mass327.11
IUPAC Namedimethyl 1-(carbamoylamino)-2-(2-methoxy-2-oxoethyl)-5-methylpyrrole-3,4-dicarboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)c(C(=O)OC)c(C)n1NC(N)=O
InChIInChI=1S/C13H17N3O7/c1-6-9(11(18)22-3)10(12(19)23-4)7(5-8(17)21-2)16(6)15-13(14)20/h5H2,1-4H3,(H3,14,15,20)
InChIKeyFCHHGXSDLLMHTM-UHFFFAOYSA-N
XLogP-0.29
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(carbamoylamino)-2-(2-methoxy-2-oxoethyl)-5-methylpyrrole-3,4-dicarboxylate?
The IUPAC name of dimethyl 1-(carbamoylamino)-2-(2-methoxy-2-oxoethyl)-5-methylpyrrole-3,4-dicarboxylate (CID 13399096) is dimethyl 1-(carbamoylamino)-2-(2-methoxy-2-oxoethyl)-5-methylpyrrole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-(carbamoylamino)-2-(2-methoxy-2-oxoethyl)-5-methylpyrrole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 1-(carbamoylamino)-2-(2-methoxy-2-oxoethyl)-5-methylpyrrole-3,4-dicarboxylate is COC(=O)Cc1c(C(=O)OC)c(C(=O)OC)c(C)n1NC(N)=O.
What is the InChIKey of dimethyl 1-(carbamoylamino)-2-(2-methoxy-2-oxoethyl)-5-methylpyrrole-3,4-dicarboxylate?
The InChIKey is FCHHGXSDLLMHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O7/c1-6-9(11(18)22-3)10(12(19)23-4)7(5-8(17)21-2)16(6)15-13(14)20/h5H2,1-4H3,(H3,14,15,20).
What are the key properties of dimethyl 1-(carbamoylamino)-2-(2-methoxy-2-oxoethyl)-5-methylpyrrole-3,4-dicarboxylate?
dimethyl 1-(carbamoylamino)-2-(2-methoxy-2-oxoethyl)-5-methylpyrrole-3,4-dicarboxylate has a molecular weight of 327.29 g/mol, XLogP of -0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(carbamoylamino)-2-(2-methoxy-2-oxoethyl)-5-methylpyrrole-3,4-dicarboxylate is sourced from PubChem (CID 13399096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).