[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate

C12H17N3O4 — CID 4305964

IUPAC[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)c1cccn1C
InChIInChI=1S/C12H17N3O4/c1-4-13-12(18)14-10(16)8(2)19-11(17)9-6-5-7-15(9)3/h5-8H,4H2,1-3H3,(H2,13,14,16,18)
InChIKeyBOFFDYXMFYGJDR-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.42
Rot. Bonds4

About [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate (PubChem CID 4305964) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
PubChem CID4305964
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)c1cccn1C
InChIInChI=1S/C12H17N3O4/c1-4-13-12(18)14-10(16)8(2)19-11(17)9-6-5-7-15(9)3/h5-8H,4H2,1-3H3,(H2,13,14,16,18)
InChIKeyBOFFDYXMFYGJDR-UHFFFAOYSA-N
XLogP0.42
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate (CID 4305964) is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate is CCNC(=O)NC(=O)C(C)OC(=O)c1cccn1C.
What is the InChIKey of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
The InChIKey is BOFFDYXMFYGJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-4-13-12(18)14-10(16)8(2)19-11(17)9-6-5-7-15(9)3/h5-8H,4H2,1-3H3,(H2,13,14,16,18).
What are the key properties of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate has a molecular weight of 267.28 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 4305964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).