[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C16H20N2O7 — CID 7523337

IUPAC[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCCC[C@H](C)NC(=O)COC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C16H20N2O7/c1-3-4-10(2)17-15(19)9-25-16(20)11-7-13-14(24-6-5-23-13)8-12(11)18(21)22/h7-8,10H,3-6,9H2,1-2H3,(H,17,19)/t10-/m0/s1
InChIKeyDSGAUOOPWRKDGE-JTQLQIEISA-N
MW352.34 g/mol
LogP1.83
Rot. Bonds7

About [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 7523337) has the molecular formula C16H20N2O7 and a molecular weight of 352.34 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID7523337
Molecular FormulaC16H20N2O7
Molecular Weight352.34 g/mol
Exact Mass352.13
IUPAC Name[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCCC[C@H](C)NC(=O)COC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C16H20N2O7/c1-3-4-10(2)17-15(19)9-25-16(20)11-7-13-14(24-6-5-23-13)8-12(11)18(21)22/h7-8,10H,3-6,9H2,1-2H3,(H,17,19)/t10-/m0/s1
InChIKeyDSGAUOOPWRKDGE-JTQLQIEISA-N
XLogP1.83
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 51.83
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'}

Analyze [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate with MolForge

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Related Compounds

[2-(2,6-diethylanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523224
[2-(2-ethylanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523500
ethyl 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 58363677
[2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966205
[2-(1-adamantylamino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523196
[2-[di(propan-2-yl)amino]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193992
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methyl-3-nitrobenzoate
CID 2628466
(4-propan-2-ylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523511
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 29483188
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966218
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 55367922
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650675

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 7523337) is [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is CCC[C@H](C)NC(=O)COC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is DSGAUOOPWRKDGE-JTQLQIEISA-N. The full InChI is InChI=1S/C16H20N2O7/c1-3-4-10(2)17-15(19)9-25-16(20)11-7-13-14(24-6-5-23-13)8-12(11)18(21)22/h7-8,10H,3-6,9H2,1-2H3,(H,17,19)/t10-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 352.34 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 7523337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).