[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C20H18N2O9 — CID 30966319

IUPAC[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESO=C(COC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C20H18N2O9/c23-19(21-9-12-10-29-15-3-1-2-4-16(15)31-12)11-30-20(24)13-7-17-18(28-6-5-27-17)8-14(13)22(25)26/h1-4,7-8,12H,5-6,9-11H2,(H,21,23)/t12-/m0/s1
InChIKeyGTBYOXOZUUAYMC-LBPRGKRZSA-N
MW430.37 g/mol
LogP1.48
Rot. Bonds6

About [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 30966319) has the molecular formula C20H18N2O9 and a molecular weight of 430.37 g/mol. Its IUPAC name is [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID30966319
Molecular FormulaC20H18N2O9
Molecular Weight430.37 g/mol
Exact Mass430.10
IUPAC Name[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESO=C(COC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C20H18N2O9/c23-19(21-9-12-10-29-15-3-1-2-4-16(15)31-12)11-30-20(24)13-7-17-18(28-6-5-27-17)8-14(13)22(25)26/h1-4,7-8,12H,5-6,9-11H2,(H,21,23)/t12-/m0/s1
InChIKeyGTBYOXOZUUAYMC-LBPRGKRZSA-N
XLogP1.48
TPSA135.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Launch Full Analysis

Related Compounds

[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7560404
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 7434501
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 55356232
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 7433320
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7432529
[2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966205
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-fluoro-2-methylbenzoate
CID 55473173
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7532422
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 30990577
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] naphthalene-2-carboxylate
CID 18171262
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-ethoxybenzoate
CID 7433078
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 18171279

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 30966319) is [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is O=C(COC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)NC[C@H]1COc2ccccc2O1.
What is the InChIKey of [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is GTBYOXOZUUAYMC-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18N2O9/c23-19(21-9-12-10-29-15-3-1-2-4-16(15)31-12)11-30-20(24)13-7-17-18(28-6-5-27-17)8-14(13)22(25)26/h1-4,7-8,12H,5-6,9-11H2,(H,21,23)/t12-/m0/s1.
What are the key properties of [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 430.37 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 30966319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).