[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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Related Compounds

N-(benzo[d][1,3]dioxol-5-yl)picolinamide
CID 738280
[2-(1,3-Benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2433163
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2433772
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylpyridine-3-carboxamide
CID 2438676
N-(1,3-benzodioxol-5-yl)-2-ethoxypyridine-3-carboxamide
CID 2471206
[2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 3591390
N-(1,3-benzodioxol-5-yl)pyridine-4-carboxamide
CID 756817
N-(3,4-dimethoxyphenyl)-3-(1,3-dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]pyridin-2-yl)propanamide
CID 1502162
Nicotinic acid (4-ethoxy-phenylcarbamoyl)-methyl ester
CID 649387
N-(1,3-dioxaindan-5-yl)-6-chloropyridine-3-carboxamide
CID 2081675
2-((Benzo[d][1,3]dioxol-5-ylmethyl)amino)-2-oxoethyl 2-(methylthio)nicotinate
CID 2337042
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2338127

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).