[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C15H14N2O5 — CID 2099825

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H14N2O5/c1-17-6-2-3-11(17)15(19)20-8-14(18)16-10-4-5-12-13(7-10)22-9-21-12/h2-7H,8-9H2,1H3,(H,16,18)
InChIKeyVXCAEUDYZVZLQC-UHFFFAOYSA-N
MW302.29 g/mol
LogP1.55
Rot. Bonds4

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 2099825) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID2099825
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H14N2O5/c1-17-6-2-3-11(17)15(19)20-8-14(18)16-10-4-5-12-13(7-10)22-9-21-12/h2-7H,8-9H2,1H3,(H,16,18)
InChIKeyVXCAEUDYZVZLQC-UHFFFAOYSA-N
XLogP1.55
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 2099825) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is VXCAEUDYZVZLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5/c1-17-6-2-3-11(17)15(19)20-8-14(18)16-10-4-5-12-13(7-10)22-9-21-12/h2-7H,8-9H2,1H3,(H,16,18).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 302.29 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2099825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).