ethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-5-(4-nitrophenyl)-4-(2-oxo-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate

C25H26N2O8 — CID 71734645

IUPACethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-5-(4-nitrophenyl)-4-(2-oxo-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)O[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)N2CCOC2=O)[C@@H]1C
InChIInChI=1S/C25H26N2O8/c1-3-33-23(29)25(15-17-7-5-4-6-8-17)16(2)20(22(28)26-13-14-34-24(26)30)21(35-25)18-9-11-19(12-10-18)27(31)32/h4-12,16,20-21H,3,13-15H2,1-2H3/t16-,20-,21-,25-/m0/s1
InChIKeyDUGNXTVWEZZTAR-NQOWGVLHSA-N
MW482.49 g/mol
LogP3.44
Rot. Bonds7

About ethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-5-(4-nitrophenyl)-4-(2-oxo-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate

ethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-5-(4-nitrophenyl)-4-(2-oxo-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate (PubChem CID 71734645) has the molecular formula C25H26N2O8 and a molecular weight of 482.49 g/mol. Its IUPAC name is ethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-5-(4-nitrophenyl)-4-(2-oxo-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-5-(4-nitrophenyl)-4-(2-oxo-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate
PubChem CID71734645
Molecular FormulaC25H26N2O8
Molecular Weight482.49 g/mol
Exact Mass482.17
IUPAC Nameethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-5-(4-nitrophenyl)-4-(2-oxo-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)O[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)N2CCOC2=O)[C@@H]1C
InChIInChI=1S/C25H26N2O8/c1-3-33-23(29)25(15-17-7-5-4-6-8-17)16(2)20(22(28)26-13-14-34-24(26)30)21(35-25)18-9-11-19(12-10-18)27(31)32/h4-12,16,20-21H,3,13-15H2,1-2H3/t16-,20-,21-,25-/m0/s1
InChIKeyDUGNXTVWEZZTAR-NQOWGVLHSA-N
XLogP3.44
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 53.44
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 2-benzyl-5-(4-chlorophenyl)-3-methyl-4-(2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate
CID 78163822
ethyl (2S,3S,4S,5R)-2-benzyl-4-(hydroxymethyl)-3-methyl-5-phenyloxolane-2-carboxylate
CID 71734902
ethyl (2S,3S,4S,5R)-3-methyl-2-(naphthalen-1-ylmethyl)-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate
CID 71734740
tert-butyl (2R,4R,5R)-4-benzyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 24806586
ethyl (2R,4S,5R)-4-methyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 135069192
ethyl (6S)-3-benzyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192383
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
ethyl (2R,3R)-2-(4-nitrophenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate
CID 7381056
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 (1R,5S,6R)-6-benzyl-2-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylate
CID 134952666
ethyl (1R,2R,6R,8S,10R)-4,4-dimethyl-10-[(4-nitrophenyl)methyl]-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
CID 10884033

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-5-(4-nitrophenyl)-4-(2-oxo-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate?
The IUPAC name of ethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-5-(4-nitrophenyl)-4-(2-oxo-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate (CID 71734645) is ethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-5-(4-nitrophenyl)-4-(2-oxo-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-5-(4-nitrophenyl)-4-(2-oxo-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-5-(4-nitrophenyl)-4-(2-oxo-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate is CCOC(=O)[C@@]1(Cc2ccccc2)O[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)N2CCOC2=O)[C@@H]1C.
What is the InChIKey of ethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-5-(4-nitrophenyl)-4-(2-oxo-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate?
The InChIKey is DUGNXTVWEZZTAR-NQOWGVLHSA-N. The full InChI is InChI=1S/C25H26N2O8/c1-3-33-23(29)25(15-17-7-5-4-6-8-17)16(2)20(22(28)26-13-14-34-24(26)30)21(35-25)18-9-11-19(12-10-18)27(31)32/h4-12,16,20-21H,3,13-15H2,1-2H3/t16-,20-,21-,25-/m0/s1.
What are the key properties of ethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-5-(4-nitrophenyl)-4-(2-oxo-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate?
ethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-5-(4-nitrophenyl)-4-(2-oxo-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate has a molecular weight of 482.49 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-5-(4-nitrophenyl)-4-(2-oxo-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate is sourced from PubChem (CID 71734645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).