[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate

C17H15ClN2O5 — CID 3548266

IUPAC[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
SMILESCC(OC(=O)c1cccnc1Cl)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H15ClN2O5/c1-10(25-17(22)12-3-2-6-19-15(12)18)16(21)20-11-4-5-13-14(9-11)24-8-7-23-13/h2-6,9-10H,7-8H2,1H3,(H,20,21)
InChIKeyMVEGLCGIFQUVGW-UHFFFAOYSA-N
MW362.77 g/mol
LogP2.69
Rot. Bonds4

About [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate

[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate (PubChem CID 3548266) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
PubChem CID3548266
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Name[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
SMILESCC(OC(=O)c1cccnc1Cl)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H15ClN2O5/c1-10(25-17(22)12-3-2-6-19-15(12)18)16(21)20-11-4-5-13-14(9-11)24-8-7-23-13/h2-6,9-10H,7-8H2,1H3,(H,20,21)
InChIKeyMVEGLCGIFQUVGW-UHFFFAOYSA-N
XLogP2.69
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 52.69
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
{[2-(Difluoromethoxy)phenyl]carbamoyl}methyl 6-chloropyridine-3-carboxylate
CID 2395390
2-(4-chlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)nicotinamide
CID 2815400
[1-(1,3-Benzodioxol-5-ylamino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 3975717
2-chloro-N-(2-cyano-4,5-diethoxyphenyl)pyridine-3-carboxamide
CID 714823
Nicotinic acid (4-ethoxy-phenylcarbamoyl)-methyl ester
CID 649387
N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-4-carboxamide
CID 719330
N-(1,3-dioxaindan-5-yl)-6-chloropyridine-3-carboxamide
CID 2081675
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2338127
{[2-(Difluoromethoxy)phenyl]carbamoyl}methyl 2-chloropyridine-3-carboxylate
CID 2389464
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2428703
[(5-Chloro-2-methoxyphenyl)carbamoyl]methyl 6-chloropyridine-3-carboxylate
CID 2592239

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate (CID 3548266) is [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate is CC(OC(=O)c1cccnc1Cl)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate?
The InChIKey is MVEGLCGIFQUVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c1-10(25-17(22)12-3-2-6-19-15(12)18)16(21)20-11-4-5-13-14(9-11)24-8-7-23-13/h2-6,9-10H,7-8H2,1H3,(H,20,21).
What are the key properties of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate?
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate has a molecular weight of 362.77 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 3548266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).