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

C21H24N2O6 — CID 11211739

IUPACethyl (4R,5R)-3-(4-methoxyphenyl)-2,2-dimethyl-4-(4-nitrophenyl)-1,3-oxazolidine-5-carboxylate
SMILESCCOC(=O)[C@@H]1OC(C)(C)N(c2ccc(OC)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24N2O6/c1-5-28-20(24)19-18(14-6-8-16(9-7-14)23(25)26)22(21(2,3)29-19)15-10-12-17(27-4)13-11-15/h6-13,18-19H,5H2,1-4H3/t18-,19-/m1/s1
InChIKeySMDMKTJPULJJRJ-RTBURBONSA-N
MW400.43 g/mol
LogP3.85
Rot. Bonds6

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

ethyl (4R,5R)-3-(4-methoxyphenyl)-2,2-dimethyl-4-(4-nitrophenyl)-1,3-oxazolidine-5-carboxylate (PubChem CID 11211739) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is ethyl (4R,5R)-3-(4-methoxyphenyl)-2,2-dimethyl-4-(4-nitrophenyl)-1,3-oxazolidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-3-(4-methoxyphenyl)-2,2-dimethyl-4-(4-nitrophenyl)-1,3-oxazolidine-5-carboxylate
PubChem CID11211739
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Nameethyl (4R,5R)-3-(4-methoxyphenyl)-2,2-dimethyl-4-(4-nitrophenyl)-1,3-oxazolidine-5-carboxylate
SMILESCCOC(=O)[C@@H]1OC(C)(C)N(c2ccc(OC)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24N2O6/c1-5-28-20(24)19-18(14-6-8-16(9-7-14)23(25)26)22(21(2,3)29-19)15-10-12-17(27-4)13-11-15/h6-13,18-19H,5H2,1-4H3/t18-,19-/m1/s1
InChIKeySMDMKTJPULJJRJ-RTBURBONSA-N
XLogP3.85
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-methoxyphenyl)-2,2-dimethyl-3-(4-nitrophenyl)-1,3-oxazolidine-5-carboxylate
CID 101100111
ethyl 2,2-dimethyl-3-(4-nitrophenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate
CID 101100110
3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 54520838
ethyl (2R,4R,5S)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 102093716
ethyl (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 23239554
ethyl (2R,3R)-2-(4-nitrophenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate
CID 7381056
ethyl (2R,3S)-2-(4-nitrophenyl)-4,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate
CID 6584478
ethyl 1-(4-methoxyphenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 1331202
ethyl (4Z)-1-(4-methoxyphenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2301124
ethyl (2R,3S)-1-butyl-3-(4-nitrophenyl)aziridine-2-carboxylate
CID 134985601
2-trimethylsilylethyl (2R,3R)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrrolidine-2-carboxylate
CID 10623077
ethyl (2R,4S,5R)-4-methyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 135069192

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-3-(4-methoxyphenyl)-2,2-dimethyl-4-(4-nitrophenyl)-1,3-oxazolidine-5-carboxylate?
The IUPAC name of ethyl (4R,5R)-3-(4-methoxyphenyl)-2,2-dimethyl-4-(4-nitrophenyl)-1,3-oxazolidine-5-carboxylate (CID 11211739) is ethyl (4R,5R)-3-(4-methoxyphenyl)-2,2-dimethyl-4-(4-nitrophenyl)-1,3-oxazolidine-5-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-3-(4-methoxyphenyl)-2,2-dimethyl-4-(4-nitrophenyl)-1,3-oxazolidine-5-carboxylate?
The canonical SMILES for ethyl (4R,5R)-3-(4-methoxyphenyl)-2,2-dimethyl-4-(4-nitrophenyl)-1,3-oxazolidine-5-carboxylate is CCOC(=O)[C@@H]1OC(C)(C)N(c2ccc(OC)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (4R,5R)-3-(4-methoxyphenyl)-2,2-dimethyl-4-(4-nitrophenyl)-1,3-oxazolidine-5-carboxylate?
The InChIKey is SMDMKTJPULJJRJ-RTBURBONSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-5-28-20(24)19-18(14-6-8-16(9-7-14)23(25)26)22(21(2,3)29-19)15-10-12-17(27-4)13-11-15/h6-13,18-19H,5H2,1-4H3/t18-,19-/m1/s1.
What are the key properties of ethyl (4R,5R)-3-(4-methoxyphenyl)-2,2-dimethyl-4-(4-nitrophenyl)-1,3-oxazolidine-5-carboxylate?
ethyl (4R,5R)-3-(4-methoxyphenyl)-2,2-dimethyl-4-(4-nitrophenyl)-1,3-oxazolidine-5-carboxylate has a molecular weight of 400.43 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-3-(4-methoxyphenyl)-2,2-dimethyl-4-(4-nitrophenyl)-1,3-oxazolidine-5-carboxylate is sourced from PubChem (CID 11211739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).