[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate

C18H19NO8 — CID 11915289

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
SMILESC[C@@H]1CC(=O)[C@@H](CC(=O)OCC(=O)c2ccc3c(c2)OCO3)[C@@H]1C[N+](=O)[O-]
InChIInChI=1S/C18H19NO8/c1-10-4-14(20)12(13(10)7-19(23)24)6-18(22)25-8-15(21)11-2-3-16-17(5-11)27-9-26-16/h2-3,5,10,12-13H,4,6-9H2,1H3/t10-,12+,13-/m1/s1
InChIKeyKEBFAVQEJPFQEV-KGYLQXTDSA-N
MW377.35 g/mol
LogP1.65
Rot. Bonds7

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate (PubChem CID 11915289) has the molecular formula C18H19NO8 and a molecular weight of 377.35 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
PubChem CID11915289
Molecular FormulaC18H19NO8
Molecular Weight377.35 g/mol
Exact Mass377.11
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
SMILESC[C@@H]1CC(=O)[C@@H](CC(=O)OCC(=O)c2ccc3c(c2)OCO3)[C@@H]1C[N+](=O)[O-]
InChIInChI=1S/C18H19NO8/c1-10-4-14(20)12(13(10)7-19(23)24)6-18(22)25-8-15(21)11-2-3-16-17(5-11)27-9-26-16/h2-3,5,10,12-13H,4,6-9H2,1H3/t10-,12+,13-/m1/s1
InChIKeyKEBFAVQEJPFQEV-KGYLQXTDSA-N
XLogP1.65
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 51.65
H-Bond Donors ≤ 50
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'}

Analyze [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate 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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915273
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11928518
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 7774163
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 7774090
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(1R,2S,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 7773700
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915467
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915293
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11925715
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947401
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetate
CID 75414074
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[[(1R)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxy]acetate
CID 35034830
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,2-dimethylpropanoate
CID 135086265

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate (CID 11915289) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate is C[C@@H]1CC(=O)[C@@H](CC(=O)OCC(=O)c2ccc3c(c2)OCO3)[C@@H]1C[N+](=O)[O-].
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The InChIKey is KEBFAVQEJPFQEV-KGYLQXTDSA-N. The full InChI is InChI=1S/C18H19NO8/c1-10-4-14(20)12(13(10)7-19(23)24)6-18(22)25-8-15(21)11-2-3-16-17(5-11)27-9-26-16/h2-3,5,10,12-13H,4,6-9H2,1H3/t10-,12+,13-/m1/s1.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate has a molecular weight of 377.35 g/mol, XLogP of 1.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate is sourced from PubChem (CID 11915289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).