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

C16H14N2O5 — CID 3975717

IUPAC[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] pyridine-3-carboxylate
SMILESCC(OC(=O)c1cccnc1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N2O5/c1-10(23-16(20)11-3-2-6-17-8-11)15(19)18-12-4-5-13-14(7-12)22-9-21-13/h2-8,10H,9H2,1H3,(H,18,19)
InChIKeyXAOWKPFLTRLJGM-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.99
Rot. Bonds4

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

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] pyridine-3-carboxylate (PubChem CID 3975717) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] pyridine-3-carboxylate
PubChem CID3975717
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] pyridine-3-carboxylate
SMILESCC(OC(=O)c1cccnc1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N2O5/c1-10(23-16(20)11-3-2-6-17-8-11)15(19)18-12-4-5-13-14(7-12)22-9-21-13/h2-8,10H,9H2,1H3,(H,18,19)
InChIKeyXAOWKPFLTRLJGM-UHFFFAOYSA-N
XLogP1.99
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.99
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] pyridine-3-carboxylate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] pyridine-3-carboxylate (CID 3975717) is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] pyridine-3-carboxylate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] pyridine-3-carboxylate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] pyridine-3-carboxylate is CC(OC(=O)c1cccnc1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] pyridine-3-carboxylate?
The InChIKey is XAOWKPFLTRLJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-10(23-16(20)11-3-2-6-17-8-11)15(19)18-12-4-5-13-14(7-12)22-9-21-13/h2-8,10H,9H2,1H3,(H,18,19).
What are the key properties of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] pyridine-3-carboxylate?
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] pyridine-3-carboxylate has a molecular weight of 314.30 g/mol, XLogP of 1.99, 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] pyridine-3-carboxylate is sourced from PubChem (CID 3975717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).