ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-4,4-dimethyl-3-oxooctanoate

C21H29NO7 — CID 10501556

IUPACethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-4,4-dimethyl-3-oxooctanoate
SMILESCCCCC(C)(C)C(=O)C(C(=O)OCC)C(C[N+](=O)[O-])c1ccc2c(c1)OCO2
InChIInChI=1S/C21H29NO7/c1-5-7-10-21(3,4)19(23)18(20(24)27-6-2)15(12-22(25)26)14-8-9-16-17(11-14)29-13-28-16/h8-9,11,15,18H,5-7,10,12-13H2,1-4H3
InChIKeyWSGWIOZCXJZIIS-UHFFFAOYSA-N
MW407.46 g/mol
LogP3.74
Rot. Bonds11

About ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-4,4-dimethyl-3-oxooctanoate

ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-4,4-dimethyl-3-oxooctanoate (PubChem CID 10501556) has the molecular formula C21H29NO7 and a molecular weight of 407.46 g/mol. Its IUPAC name is ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-4,4-dimethyl-3-oxooctanoate.

Molecular Properties

Compound Nameethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-4,4-dimethyl-3-oxooctanoate
PubChem CID10501556
Molecular FormulaC21H29NO7
Molecular Weight407.46 g/mol
Exact Mass407.19
IUPAC Nameethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-4,4-dimethyl-3-oxooctanoate
SMILESCCCCC(C)(C)C(=O)C(C(=O)OCC)C(C[N+](=O)[O-])c1ccc2c(c1)OCO2
InChIInChI=1S/C21H29NO7/c1-5-7-10-21(3,4)19(23)18(20(24)27-6-2)15(12-22(25)26)14-8-9-16-17(11-14)29-13-28-16/h8-9,11,15,18H,5-7,10,12-13H2,1-4H3
InChIKeyWSGWIOZCXJZIIS-UHFFFAOYSA-N
XLogP3.74
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-4,4-dimethyl-3-oxooctanoate 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

ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate
CID 167140833
(2R,3S)-3-(1,3-benzodioxol-5-yl)-2-methyl-4-nitrobutanal
CID 125475611
ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate
CID 60785863
3-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-2-methyl-4-nitrobutan-1-one
CID 18735548
ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)-2,4-dinitrobutanoate
CID 21205578
ethyl (2S)-2-[2-(1,3-benzodioxol-5-yl)-2-bromoacetyl]oxypropanoate
CID 11810487
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-4-oxobutanoate
CID 19363908
[1,3-benzodioxol-5-yl(nitro)methyl] methyl carbonate
CID 162639433
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
ethyl 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propanoate
CID 61499317
(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2,2-dimethylpropanoate
CID 6984648

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-4,4-dimethyl-3-oxooctanoate?
The IUPAC name of ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-4,4-dimethyl-3-oxooctanoate (CID 10501556) is ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-4,4-dimethyl-3-oxooctanoate.
What is the SMILES notation for ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-4,4-dimethyl-3-oxooctanoate?
The canonical SMILES for ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-4,4-dimethyl-3-oxooctanoate is CCCCC(C)(C)C(=O)C(C(=O)OCC)C(C[N+](=O)[O-])c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-4,4-dimethyl-3-oxooctanoate?
The InChIKey is WSGWIOZCXJZIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO7/c1-5-7-10-21(3,4)19(23)18(20(24)27-6-2)15(12-22(25)26)14-8-9-16-17(11-14)29-13-28-16/h8-9,11,15,18H,5-7,10,12-13H2,1-4H3.
What are the key properties of ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-4,4-dimethyl-3-oxooctanoate?
ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-4,4-dimethyl-3-oxooctanoate has a molecular weight of 407.46 g/mol, XLogP of 3.74, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-4,4-dimethyl-3-oxooctanoate is sourced from PubChem (CID 10501556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).