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

C16H16N2O5 — CID 3656277

IUPAC[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
SMILESCC(OC(=O)c1cccn1C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O5/c1-10(23-16(20)12-4-3-7-18(12)2)15(19)17-11-5-6-13-14(8-11)22-9-21-13/h3-8,10H,9H2,1-2H3,(H,17,19)
InChIKeyQLVSJYMAENQAKP-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.94
Rot. Bonds4

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

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate (PubChem CID 3656277) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
PubChem CID3656277
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
SMILESCC(OC(=O)c1cccn1C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O5/c1-10(23-16(20)12-4-3-7-18(12)2)15(19)17-11-5-6-13-14(8-11)22-9-21-13/h3-8,10H,9H2,1-2H3,(H,17,19)
InChIKeyQLVSJYMAENQAKP-UHFFFAOYSA-N
XLogP1.94
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate (CID 3656277) is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate is CC(OC(=O)c1cccn1C)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
The InChIKey is QLVSJYMAENQAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-10(23-16(20)12-4-3-7-18(12)2)15(19)17-11-5-6-13-14(8-11)22-9-21-13/h3-8,10H,9H2,1-2H3,(H,17,19).
What are the key properties of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate has a molecular weight of 316.31 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 3656277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).