[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate

C20H20N2O8 — CID 8635201

IUPAC[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H20N2O8/c1-12(20(24)21-15-11-14(22(25)26)4-6-16(15)27-2)30-19(23)10-13-3-5-17-18(9-13)29-8-7-28-17/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,21,24)/t12-/m0/s1
InChIKeyHPCUJCYKRUFGAE-LBPRGKRZSA-N
MW416.39 g/mol
LogP2.49
Rot. Bonds7

About [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate

[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate (PubChem CID 8635201) has the molecular formula C20H20N2O8 and a molecular weight of 416.39 g/mol. Its IUPAC name is [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
PubChem CID8635201
Molecular FormulaC20H20N2O8
Molecular Weight416.39 g/mol
Exact Mass416.12
IUPAC Name[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H20N2O8/c1-12(20(24)21-15-11-14(22(25)26)4-6-16(15)27-2)30-19(23)10-13-3-5-17-18(9-13)29-8-7-28-17/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,21,24)/t12-/m0/s1
InChIKeyHPCUJCYKRUFGAE-LBPRGKRZSA-N
XLogP2.49
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 16958437
1,3-benzodioxol-5-ylmethyl-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8746296
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8887742
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661210
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8887738
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667238
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 55472033
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 7863163
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7265744
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7265743
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,2,2-trifluoroethylamino)acetate
CID 52523891
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 55471663

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The IUPAC name of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate (CID 8635201) is [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate.
What is the SMILES notation for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The canonical SMILES for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The InChIKey is HPCUJCYKRUFGAE-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20N2O8/c1-12(20(24)21-15-11-14(22(25)26)4-6-16(15)27-2)30-19(23)10-13-3-5-17-18(9-13)29-8-7-28-17/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,21,24)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate has a molecular weight of 416.39 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate is sourced from PubChem (CID 8635201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).