[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

C17H14Cl2N2O5 — CID 7432274

IUPAC[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)ccc1Cl)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C17H14Cl2N2O5/c18-11-5-6-14(19)21-16(11)17(23)25-9-15(22)20-7-10-8-24-12-3-1-2-4-13(12)26-10/h1-6,10H,7-9H2,(H,20,22)/t10-/m1/s1
InChIKeyMDBWRNOBDUQSBR-SNVBAGLBSA-N
MW397.21 g/mol
LogP2.50
Rot. Bonds5

About [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 7432274) has the molecular formula C17H14Cl2N2O5 and a molecular weight of 397.21 g/mol. Its IUPAC name is [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID7432274
Molecular FormulaC17H14Cl2N2O5
Molecular Weight397.21 g/mol
Exact Mass396.03
IUPAC Name[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)ccc1Cl)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C17H14Cl2N2O5/c18-11-5-6-14(19)21-16(11)17(23)25-9-15(22)20-7-10-8-24-12-3-1-2-4-13(12)26-10/h1-6,10H,7-9H2,(H,20,22)/t10-/m1/s1
InChIKeyMDBWRNOBDUQSBR-SNVBAGLBSA-N
XLogP2.50
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.21
LogP ≤ 52.50
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

[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] 2-chlorobenzoate
CID 16539847
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 51110603
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7432898
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 16523226
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] naphthalene-2-carboxylate
CID 18171262
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] pyridine-2-carboxylate
CID 18171369
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7432771
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 18171281
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 7533726
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
CID 55643961
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 43043018
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 55356232

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 7432274) is [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is O=C(COC(=O)c1nc(Cl)ccc1Cl)NC[C@@H]1COc2ccccc2O1.
What is the InChIKey of [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is MDBWRNOBDUQSBR-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H14Cl2N2O5/c18-11-5-6-14(19)21-16(11)17(23)25-9-15(22)20-7-10-8-24-12-3-1-2-4-13(12)26-10/h1-6,10H,7-9H2,(H,20,22)/t10-/m1/s1.
What are the key properties of [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 397.21 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 7432274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).