ethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate

C20H20N2O6 — CID 143263161

IUPACethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
SMILESCC.COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14N2O6.C2H6/c1-26-18(23)15(10-11-6-8-12(9-7-11)20(24)25)19-16(21)13-4-2-3-5-14(13)17(19)22;1-2/h2-9,15H,10H2,1H3;1-2H3/t15-;/m0./s1
InChIKeyJLRNOSRBNBBVCR-RSAXXLAASA-N
MW384.39 g/mol
LogP3.00
Rot. Bonds5

About ethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate

ethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate (PubChem CID 143263161) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is ethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
PubChem CID143263161
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Nameethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
SMILESCC.COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14N2O6.C2H6/c1-26-18(23)15(10-11-6-8-12(9-7-11)20(24)25)19-16(21)13-4-2-3-5-14(13)17(19)22;1-2/h2-9,15H,10H2,1H3;1-2H3/t15-;/m0./s1
InChIKeyJLRNOSRBNBBVCR-RSAXXLAASA-N
XLogP3.00
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-N-(3-methoxypropyl)-3-(4-nitrophenyl)propanamide
CID 3112988
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate
CID 146201481
(2R)-N-[(2S)-butan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide
CID 1069316
ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoyl]amino]benzoate
CID 2833970
2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanamide
CID 2833986
2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)-3-(4-nitrophenyl)propanamide
CID 23854828
(2S)-N-[(1R)-1-[4-(2-bromoethyl)phenyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide
CID 1246802
N-[1-[4-(2-bromoethyl)phenyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide
CID 3384262
N-(2,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide
CID 3107764
(2S)-N-(2,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide
CID 1050341
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(3-hydroxyphenyl)-3-(4-nitrophenyl)propanamide
CID 1069323
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate?
The IUPAC name of ethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate (CID 143263161) is ethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for ethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate?
The canonical SMILES for ethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate is CC.COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate?
The InChIKey is JLRNOSRBNBBVCR-RSAXXLAASA-N. The full InChI is InChI=1S/C18H14N2O6.C2H6/c1-26-18(23)15(10-11-6-8-12(9-7-11)20(24)25)19-16(21)13-4-2-3-5-14(13)17(19)22;1-2/h2-9,15H,10H2,1H3;1-2H3/t15-;/m0./s1.
What are the key properties of ethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate?
ethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate has a molecular weight of 384.39 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 143263161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).