methyl 3-[(8R)-8-ethyl-2,8a-dimethoxy-1-(2-nitrophenyl)-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate

C22H28N2O7 — CID 132937142

IUPACmethyl 3-[(8R)-8-ethyl-2,8a-dimethoxy-1-(2-nitrophenyl)-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate
SMILESCC[C@]1(CCC(=O)OC)CCCN2C(=O)C(OC)=C(c3ccccc3[N+](=O)[O-])C21OC
InChIInChI=1S/C22H28N2O7/c1-5-21(13-11-17(25)29-2)12-8-14-23-20(26)19(30-3)18(22(21,23)31-4)15-9-6-7-10-16(15)24(27)28/h6-7,9-10H,5,8,11-14H2,1-4H3/t21-,22?/m1/s1
InChIKeyRZBLZVNMNUXSOG-ZMFCMNQTSA-N
MW432.47 g/mol
LogP3.28
Rot. Bonds8

About methyl 3-[(8R)-8-ethyl-2,8a-dimethoxy-1-(2-nitrophenyl)-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate

methyl 3-[(8R)-8-ethyl-2,8a-dimethoxy-1-(2-nitrophenyl)-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate (PubChem CID 132937142) has the molecular formula C22H28N2O7 and a molecular weight of 432.47 g/mol. Its IUPAC name is methyl 3-[(8R)-8-ethyl-2,8a-dimethoxy-1-(2-nitrophenyl)-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(8R)-8-ethyl-2,8a-dimethoxy-1-(2-nitrophenyl)-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate
PubChem CID132937142
Molecular FormulaC22H28N2O7
Molecular Weight432.47 g/mol
Exact Mass432.19
IUPAC Namemethyl 3-[(8R)-8-ethyl-2,8a-dimethoxy-1-(2-nitrophenyl)-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate
SMILESCC[C@]1(CCC(=O)OC)CCCN2C(=O)C(OC)=C(c3ccccc3[N+](=O)[O-])C21OC
InChIInChI=1S/C22H28N2O7/c1-5-21(13-11-17(25)29-2)12-8-14-23-20(26)19(30-3)18(22(21,23)31-4)15-9-6-7-10-16(15)24(27)28/h6-7,9-10H,5,8,11-14H2,1-4H3/t21-,22?/m1/s1
InChIKeyRZBLZVNMNUXSOG-ZMFCMNQTSA-N
XLogP3.28
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 53.28
H-Bond Donors ≤ 50
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 methyl 3-[(8R)-8-ethyl-2,8a-dimethoxy-1-(2-nitrophenyl)-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate 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

methyl 2-(2-nitrophenyl)acetate
CID 520464
methyl 5-(2-nitrophenyl)-5-oxopentanoate
CID 67958165
methyl 3-[1-(2-aminophenyl)-8-ethenyl-8a-hydroxy-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate
CID 102106872
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
methyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid
CID 169232729
[2-oxo-2-(propan-2-ylamino)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 2522290
methyl 2-[5-(1-ethylcyclopropyl)oxy-2-nitrophenyl]acetate
CID 177186106
methyl 6-[(2-nitrobenzoyl)amino]hexanoate
CID 31839179
3-ethyl-1-(2-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63146682
methyl 3-(2-hydroxy-6-nitrophenyl)propanoate
CID 174288633
methyl 3-[2-methylpropyl-[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate
CID 55820734
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635300

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(8R)-8-ethyl-2,8a-dimethoxy-1-(2-nitrophenyl)-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate?
The IUPAC name of methyl 3-[(8R)-8-ethyl-2,8a-dimethoxy-1-(2-nitrophenyl)-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate (CID 132937142) is methyl 3-[(8R)-8-ethyl-2,8a-dimethoxy-1-(2-nitrophenyl)-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate.
What is the SMILES notation for methyl 3-[(8R)-8-ethyl-2,8a-dimethoxy-1-(2-nitrophenyl)-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate?
The canonical SMILES for methyl 3-[(8R)-8-ethyl-2,8a-dimethoxy-1-(2-nitrophenyl)-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate is CC[C@]1(CCC(=O)OC)CCCN2C(=O)C(OC)=C(c3ccccc3[N+](=O)[O-])C21OC.
What is the InChIKey of methyl 3-[(8R)-8-ethyl-2,8a-dimethoxy-1-(2-nitrophenyl)-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate?
The InChIKey is RZBLZVNMNUXSOG-ZMFCMNQTSA-N. The full InChI is InChI=1S/C22H28N2O7/c1-5-21(13-11-17(25)29-2)12-8-14-23-20(26)19(30-3)18(22(21,23)31-4)15-9-6-7-10-16(15)24(27)28/h6-7,9-10H,5,8,11-14H2,1-4H3/t21-,22?/m1/s1.
What are the key properties of methyl 3-[(8R)-8-ethyl-2,8a-dimethoxy-1-(2-nitrophenyl)-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate?
methyl 3-[(8R)-8-ethyl-2,8a-dimethoxy-1-(2-nitrophenyl)-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate has a molecular weight of 432.47 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(8R)-8-ethyl-2,8a-dimethoxy-1-(2-nitrophenyl)-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate is sourced from PubChem (CID 132937142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).