[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

C20H16N2O8 — CID 2423250

IUPAC[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C20H16N2O8/c23-18(21-20(25)17-11-28-15-3-1-2-4-16(15)30-17)12-29-19(24)10-7-13-5-8-14(9-6-13)22(26)27/h1-10,17H,11-12H2,(H,21,23,25)/b10-7+/t17-/m0/s1
InChIKeyPNPPECQNVVTFDQ-JEJOPICUSA-N
MW412.35 g/mol
LogP1.63
Rot. Bonds6

About [2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 2423250) has the molecular formula C20H16N2O8 and a molecular weight of 412.35 g/mol. Its IUPAC name is [2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID2423250
Molecular FormulaC20H16N2O8
Molecular Weight412.35 g/mol
Exact Mass412.09
IUPAC Name[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C20H16N2O8/c23-18(21-20(25)17-11-28-15-3-1-2-4-16(15)30-17)12-29-19(24)10-7-13-5-8-14(9-6-13)22(26)27/h1-10,17H,11-12H2,(H,21,23,25)/b10-7+/t17-/m0/s1
InChIKeyPNPPECQNVVTFDQ-JEJOPICUSA-N
XLogP1.63
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] 3-methylbut-2-enoate
CID 2464845
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849410
(3R)-N-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7514129
[2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4830645
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4562896
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7434232
[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 2-nitrobenzoate
CID 55319227
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-methylbut-2-enoate
CID 8759309
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7434280
[4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate
CID 4611704
[2-(3-nitroanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407208
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2426056

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 2423250) is [2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of [2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is PNPPECQNVVTFDQ-JEJOPICUSA-N. The full InChI is InChI=1S/C20H16N2O8/c23-18(21-20(25)17-11-28-15-3-1-2-4-16(15)30-17)12-29-19(24)10-7-13-5-8-14(9-6-13)22(26)27/h1-10,17H,11-12H2,(H,21,23,25)/b10-7+/t17-/m0/s1.
What are the key properties of [2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 412.35 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2423250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).