[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate

C18H15ClN2O7 — CID 7865891

IUPAC[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H15ClN2O7/c1-10(28-18(23)11-2-4-13(19)14(8-11)21(24)25)17(22)20-12-3-5-15-16(9-12)27-7-6-26-15/h2-5,8-10H,6-7H2,1H3,(H,20,22)/t10-/m0/s1
InChIKeyWNCYMIOETUFTQY-JTQLQIEISA-N
MW406.78 g/mol
LogP3.20
Rot. Bonds5

About [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate

[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate (PubChem CID 7865891) has the molecular formula C18H15ClN2O7 and a molecular weight of 406.78 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
PubChem CID7865891
Molecular FormulaC18H15ClN2O7
Molecular Weight406.78 g/mol
Exact Mass406.06
IUPAC Name[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H15ClN2O7/c1-10(28-18(23)11-2-4-13(19)14(8-11)21(24)25)17(22)20-12-3-5-15-16(9-12)27-7-6-26-15/h2-5,8-10H,6-7H2,1H3,(H,20,22)/t10-/m0/s1
InChIKeyWNCYMIOETUFTQY-JTQLQIEISA-N
XLogP3.20
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.78
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate
CID 18777937
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 3282059
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 42901793
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580174
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 42969174
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 2563448
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8820178
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504361
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523432
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 7749710
[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7764934
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8820164

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate (CID 7865891) is [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate is C[C@H](OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate?
The InChIKey is WNCYMIOETUFTQY-JTQLQIEISA-N. The full InChI is InChI=1S/C18H15ClN2O7/c1-10(28-18(23)11-2-4-13(19)14(8-11)21(24)25)17(22)20-12-3-5-15-16(9-12)27-7-6-26-15/h2-5,8-10H,6-7H2,1H3,(H,20,22)/t10-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate?
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate has a molecular weight of 406.78 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 7865891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).