tert-butyl (4R,5R)-2,2-dimethyl-4-[(Z)-4-(4-nitrophenyl)but-3-enyl]-5-phenyl-1,3-oxazolidine-3-carboxylate

C26H32N2O5 — CID 66939909

IUPACtert-butyl (4R,5R)-2,2-dimethyl-4-[(Z)-4-(4-nitrophenyl)but-3-enyl]-5-phenyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CC/C=C\c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccccc2)OC1(C)C
InChIInChI=1S/C26H32N2O5/c1-25(2,3)33-24(29)27-22(23(32-26(27,4)5)20-12-7-6-8-13-20)14-10-9-11-19-15-17-21(18-16-19)28(30)31/h6-9,11-13,15-18,22-23H,10,14H2,1-5H3/b11-9-/t22-,23-/m1/s1
InChIKeyWXNRHYJQUFTWMA-RDBXNYSNSA-N
MW452.55 g/mol
LogP6.50
Rot. Bonds6

About tert-butyl (4R,5R)-2,2-dimethyl-4-[(Z)-4-(4-nitrophenyl)but-3-enyl]-5-phenyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R,5R)-2,2-dimethyl-4-[(Z)-4-(4-nitrophenyl)but-3-enyl]-5-phenyl-1,3-oxazolidine-3-carboxylate (PubChem CID 66939909) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is tert-butyl (4R,5R)-2,2-dimethyl-4-[(Z)-4-(4-nitrophenyl)but-3-enyl]-5-phenyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5R)-2,2-dimethyl-4-[(Z)-4-(4-nitrophenyl)but-3-enyl]-5-phenyl-1,3-oxazolidine-3-carboxylate
PubChem CID66939909
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Nametert-butyl (4R,5R)-2,2-dimethyl-4-[(Z)-4-(4-nitrophenyl)but-3-enyl]-5-phenyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CC/C=C\c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccccc2)OC1(C)C
InChIInChI=1S/C26H32N2O5/c1-25(2,3)33-24(29)27-22(23(32-26(27,4)5)20-12-7-6-8-13-20)14-10-9-11-19-15-17-21(18-16-19)28(30)31/h6-9,11-13,15-18,22-23H,10,14H2,1-5H3/b11-9-/t22-,23-/m1/s1
InChIKeyWXNRHYJQUFTWMA-RDBXNYSNSA-N
XLogP6.50
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5R)-2,2-dimethyl-4-[(Z)-4-(4-nitrophenyl)but-3-enyl]-5-phenyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R,5R)-2,2-dimethyl-4-[(Z)-4-(4-nitrophenyl)but-3-enyl]-5-phenyl-1,3-oxazolidine-3-carboxylate (CID 66939909) is tert-butyl (4R,5R)-2,2-dimethyl-4-[(Z)-4-(4-nitrophenyl)but-3-enyl]-5-phenyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R,5R)-2,2-dimethyl-4-[(Z)-4-(4-nitrophenyl)but-3-enyl]-5-phenyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R,5R)-2,2-dimethyl-4-[(Z)-4-(4-nitrophenyl)but-3-enyl]-5-phenyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](CC/C=C\c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccccc2)OC1(C)C.
What is the InChIKey of tert-butyl (4R,5R)-2,2-dimethyl-4-[(Z)-4-(4-nitrophenyl)but-3-enyl]-5-phenyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is WXNRHYJQUFTWMA-RDBXNYSNSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-25(2,3)33-24(29)27-22(23(32-26(27,4)5)20-12-7-6-8-13-20)14-10-9-11-19-15-17-21(18-16-19)28(30)31/h6-9,11-13,15-18,22-23H,10,14H2,1-5H3/b11-9-/t22-,23-/m1/s1.
What are the key properties of tert-butyl (4R,5R)-2,2-dimethyl-4-[(Z)-4-(4-nitrophenyl)but-3-enyl]-5-phenyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R,5R)-2,2-dimethyl-4-[(Z)-4-(4-nitrophenyl)but-3-enyl]-5-phenyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5R)-2,2-dimethyl-4-[(Z)-4-(4-nitrophenyl)but-3-enyl]-5-phenyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 66939909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).