ethyl (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate

C18H16N2O8 — CID 23239554

IUPACethyl (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@@H](c2ccc([N+](=O)[O-])cc2)O[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O8/c1-2-26-17(21)16-15(11-3-7-13(8-4-11)19(22)23)27-18(28-16)12-5-9-14(10-6-12)20(24)25/h3-10,15-16,18H,2H2,1H3/t15-,16-,18+/m1/s1
InChIKeyNZIQWCXVDWMLPY-NUJGCVRESA-N
MW388.33 g/mol
LogP3.22
Rot. Bonds6

About ethyl (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate

ethyl (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate (PubChem CID 23239554) has the molecular formula C18H16N2O8 and a molecular weight of 388.33 g/mol. Its IUPAC name is ethyl (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
PubChem CID23239554
Molecular FormulaC18H16N2O8
Molecular Weight388.33 g/mol
Exact Mass388.09
IUPAC Nameethyl (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@@H](c2ccc([N+](=O)[O-])cc2)O[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O8/c1-2-26-17(21)16-15(11-3-7-13(8-4-11)19(22)23)27-18(28-16)12-5-9-14(10-6-12)20(24)25/h3-10,15-16,18H,2H2,1H3/t15-,16-,18+/m1/s1
InChIKeyNZIQWCXVDWMLPY-NUJGCVRESA-N
XLogP3.22
TPSA131.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 53.22
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'}

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Related Compounds

ethyl (2R,4R,5S)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 102093716
ethyl (2R,4R,5R)-2,5-bis(4-chlorophenyl)-1,3-dioxolane-4-carboxylate
CID 23239564
ethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate
CID 101247009
ethyl (2R,4S,5R)-2,5-bis[4-(trifluoromethyl)phenyl]-1,3-dioxolane-4-carboxylate
CID 23239561
ethyl 5-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 15501175
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
ethyl 5-(4-nitrophenyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate
CID 71369510
ethyl (2R,4S,5R)-4-methyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 135069192
ethyl 4-(4-methoxyphenyl)-2,2-dimethyl-3-(4-nitrophenyl)-1,3-oxazolidine-5-carboxylate
CID 101100111
ethyl (4R,5R)-3-(4-methoxyphenyl)-2,2-dimethyl-4-(4-nitrophenyl)-1,3-oxazolidine-5-carboxylate
CID 11211739
ethyl 2,2-dimethyl-3-(4-nitrophenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate
CID 101100110
ethyl (4S,5R)-5-(2,6-dichlorophenyl)-2-phenyl-1,3-dioxolane-4-carboxylate
CID 118151807

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate?
The IUPAC name of ethyl (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate (CID 23239554) is ethyl (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for ethyl (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate?
The canonical SMILES for ethyl (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate is CCOC(=O)[C@@H]1O[C@@H](c2ccc([N+](=O)[O-])cc2)O[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate?
The InChIKey is NZIQWCXVDWMLPY-NUJGCVRESA-N. The full InChI is InChI=1S/C18H16N2O8/c1-2-26-17(21)16-15(11-3-7-13(8-4-11)19(22)23)27-18(28-16)12-5-9-14(10-6-12)20(24)25/h3-10,15-16,18H,2H2,1H3/t15-,16-,18+/m1/s1.
What are the key properties of ethyl (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate?
ethyl (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate has a molecular weight of 388.33 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 23239554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).