[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate

C17H15ClN2O5 — CID 24981961

IUPAC[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
SMILESCC(OC(=O)c1ccc(Cl)nc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15ClN2O5/c1-10(25-17(22)12-3-5-15(18)19-8-12)16(21)20-7-11-2-4-13-14(6-11)24-9-23-13/h2-6,8,10H,7,9H2,1H3,(H,20,21)
InChIKeyZDTVEGWPZQXQOY-UHFFFAOYSA-N
MW362.77 g/mol
LogP2.33
Rot. Bonds5

About [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate (PubChem CID 24981961) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
PubChem CID24981961
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
SMILESCC(OC(=O)c1ccc(Cl)nc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15ClN2O5/c1-10(25-17(22)12-3-5-15(18)19-8-12)16(21)20-7-11-2-4-13-14(6-11)24-9-23-13/h2-6,8,10H,7,9H2,1H3,(H,20,21)
InChIKeyZDTVEGWPZQXQOY-UHFFFAOYSA-N
XLogP2.33
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Picafibrate
CID 68773
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-3-pyridinecarboxamide
CID 2161595
[2-(1,3-Benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2433163
[2-[2-(3,4-Diethoxyphenyl)ethylamino]-2-oxoethyl] pyridine-4-carboxylate
CID 2477265
[1-(1,3-Benzodioxol-5-ylamino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 3975717
{[(2-Methoxyphenyl)methyl](methyl)carbamoyl}methyl 6-chloropyridine-3-carboxylate
CID 9508008
2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
CID 773692
N-Benzo[1,3]dioxol-5-ylmethyl-nicotinamide
CID 655540
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-chloropyridine-3-carboxylate
CID 2428703
N-[1-(1,3-benzodioxol-5-yl)ethyl]pyridine-3-carboxamide
CID 2970366
[2-(1,3-Benzodioxol-5-ylmethylamino)-2-oxo-1-pyridin-4-ylethyl] 6-chloropyridine-3-carboxylate
CID 3228561

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate (CID 24981961) is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate is CC(OC(=O)c1ccc(Cl)nc1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
The InChIKey is ZDTVEGWPZQXQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c1-10(25-17(22)12-3-5-15(18)19-8-12)16(21)20-7-11-2-4-13-14(6-11)24-9-23-13/h2-6,8,10H,7,9H2,1H3,(H,20,21).
What are the key properties of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate has a molecular weight of 362.77 g/mol, XLogP of 2.33, 5 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-ylmethylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 24981961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).