ethyl (3S,5R)-5-methyl-3-(2-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate

C19H20N2O5 — CID 97038319

IUPACethyl (3S,5R)-5-methyl-3-(2-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate
SMILESCCOC(=O)[C@@]1(C)C[C@@H](c2ccccc2[N+](=O)[O-])N(c2ccccc2)O1
InChIInChI=1S/C19H20N2O5/c1-3-25-18(22)19(2)13-17(15-11-7-8-12-16(15)21(23)24)20(26-19)14-9-5-4-6-10-14/h4-12,17H,3,13H2,1-2H3/t17-,19+/m0/s1
InChIKeyPYIYVAOBJGYRBB-PKOBYXMFSA-N
MW356.38 g/mol
LogP3.80
Rot. Bonds5

About ethyl (3S,5R)-5-methyl-3-(2-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate

ethyl (3S,5R)-5-methyl-3-(2-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate (PubChem CID 97038319) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is ethyl (3S,5R)-5-methyl-3-(2-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (3S,5R)-5-methyl-3-(2-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate
PubChem CID97038319
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Nameethyl (3S,5R)-5-methyl-3-(2-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate
SMILESCCOC(=O)[C@@]1(C)C[C@@H](c2ccccc2[N+](=O)[O-])N(c2ccccc2)O1
InChIInChI=1S/C19H20N2O5/c1-3-25-18(22)19(2)13-17(15-11-7-8-12-16(15)21(23)24)20(26-19)14-9-5-4-6-10-14/h4-12,17H,3,13H2,1-2H3/t17-,19+/m0/s1
InChIKeyPYIYVAOBJGYRBB-PKOBYXMFSA-N
XLogP3.80
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.80
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

methyl 5-methyl-3-(3-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate
CID 17384172
diethyl 4-acetyl-5-(2-nitrophenyl)pyrrolidine-2,2-dicarboxylate
CID 91200233
ethyl (6R)-4-methyl-6-(2-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 11920543
(3S,3aS,6aS)-5-(4-ethoxyphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6557254
(3S,3aR,6aS)-5-(4-ethoxyphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51456110
diethyl 1-ethyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939569
trans-2-O-ethyl 1-O-methyl (1R,2R)-1-(2-nitrophenyl)cyclopropane-1,2-dicarboxylate
CID 102153179
ethyl 3-methyl-1-phenylazetidine-3-carboxylate
CID 134994378
(3R,3aR,6aS)-5-(2-ethoxyphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51528730
(3S,3aS,6aR)-5-(2-ethoxyphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100872481
ethyl (E)-3-[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]but-2-enoate
CID 5341354
4-O-tert-butyl 2-O-ethyl (2R,3S)-2-hydroxy-1,5-dimethyl-3-(2-nitrophenyl)-3H-pyrrole-2,4-dicarboxylate
CID 11004038

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,5R)-5-methyl-3-(2-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate?
The IUPAC name of ethyl (3S,5R)-5-methyl-3-(2-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate (CID 97038319) is ethyl (3S,5R)-5-methyl-3-(2-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate.
What is the SMILES notation for ethyl (3S,5R)-5-methyl-3-(2-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate?
The canonical SMILES for ethyl (3S,5R)-5-methyl-3-(2-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate is CCOC(=O)[C@@]1(C)C[C@@H](c2ccccc2[N+](=O)[O-])N(c2ccccc2)O1.
What is the InChIKey of ethyl (3S,5R)-5-methyl-3-(2-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate?
The InChIKey is PYIYVAOBJGYRBB-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-3-25-18(22)19(2)13-17(15-11-7-8-12-16(15)21(23)24)20(26-19)14-9-5-4-6-10-14/h4-12,17H,3,13H2,1-2H3/t17-,19+/m0/s1.
What are the key properties of ethyl (3S,5R)-5-methyl-3-(2-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate?
ethyl (3S,5R)-5-methyl-3-(2-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate has a molecular weight of 356.38 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,5R)-5-methyl-3-(2-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate is sourced from PubChem (CID 97038319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).