ethyl 2,2-dimethyl-3-(4-nitrophenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate

C20H22N2O5 — CID 101100110

IUPACethyl 2,2-dimethyl-3-(4-nitrophenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate
SMILESCCOC(=O)C1OC(C)(C)N(c2ccc([N+](=O)[O-])cc2)C1c1ccccc1
InChIInChI=1S/C20H22N2O5/c1-4-26-19(23)18-17(14-8-6-5-7-9-14)21(20(2,3)27-18)15-10-12-16(13-11-15)22(24)25/h5-13,17-18H,4H2,1-3H3
InChIKeyCSVSIJZIRVDZPU-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.84
Rot. Bonds5

About ethyl 2,2-dimethyl-3-(4-nitrophenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate

ethyl 2,2-dimethyl-3-(4-nitrophenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate (PubChem CID 101100110) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-3-(4-nitrophenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-3-(4-nitrophenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate
PubChem CID101100110
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Nameethyl 2,2-dimethyl-3-(4-nitrophenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate
SMILESCCOC(=O)C1OC(C)(C)N(c2ccc([N+](=O)[O-])cc2)C1c1ccccc1
InChIInChI=1S/C20H22N2O5/c1-4-26-19(23)18-17(14-8-6-5-7-9-14)21(20(2,3)27-18)15-10-12-16(13-11-15)22(24)25/h5-13,17-18H,4H2,1-3H3
InChIKeyCSVSIJZIRVDZPU-UHFFFAOYSA-N
XLogP3.84
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.84
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'}

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Related Compounds

ethyl 2,2-dimethyl-3,4-diphenyl-1,3-oxazolidine-5-carboxylate
CID 101100107
ethyl (4R,5R)-3-(4-methoxyphenyl)-2,2-dimethyl-4-(4-nitrophenyl)-1,3-oxazolidine-5-carboxylate
CID 11211739
ethyl 4-(4-methoxyphenyl)-2,2-dimethyl-3-(4-nitrophenyl)-1,3-oxazolidine-5-carboxylate
CID 101100111
ethyl (2R,3R)-2-(4-nitrophenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate
CID 7381056
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
ethyl (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 23239554
ethyl (2R,4R,5S)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 102093716
ethyl (4R,5S)-2-methoxy-2-methyl-5-phenyl-1,3-dioxolane-4-carboxylate
CID 10563681
ethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate
CID 101247009
ethyl (2S,3R)-2-(2-fluorophenyl)-1-(4-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate
CID 7561891
ethyl (2R,3S)-2-(4-nitrophenyl)-4,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate
CID 6584478
ethyl (3R,3aS)-2-(4-nitrophenyl)-3-phenyl-3,3a,4,5,6,7-hexahydroisoindole-1-carboxylate
CID 101242663

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-3-(4-nitrophenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate?
The IUPAC name of ethyl 2,2-dimethyl-3-(4-nitrophenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate (CID 101100110) is ethyl 2,2-dimethyl-3-(4-nitrophenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate.
What is the SMILES notation for ethyl 2,2-dimethyl-3-(4-nitrophenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate?
The canonical SMILES for ethyl 2,2-dimethyl-3-(4-nitrophenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate is CCOC(=O)C1OC(C)(C)N(c2ccc([N+](=O)[O-])cc2)C1c1ccccc1.
What is the InChIKey of ethyl 2,2-dimethyl-3-(4-nitrophenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate?
The InChIKey is CSVSIJZIRVDZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-4-26-19(23)18-17(14-8-6-5-7-9-14)21(20(2,3)27-18)15-10-12-16(13-11-15)22(24)25/h5-13,17-18H,4H2,1-3H3.
What are the key properties of ethyl 2,2-dimethyl-3-(4-nitrophenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate?
ethyl 2,2-dimethyl-3-(4-nitrophenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-3-(4-nitrophenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate is sourced from PubChem (CID 101100110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).