tert-butyl (3S,5S)-5-hydroxy-3-(4-nitrophenyl)-1,2-oxazolidine-2-carboxylate

C14H18N2O6 — CID 102403582

IUPACtert-butyl (3S,5S)-5-hydroxy-3-(4-nitrophenyl)-1,2-oxazolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1O[C@H](O)C[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O6/c1-14(2,3)21-13(18)15-11(8-12(17)22-15)9-4-6-10(7-5-9)16(19)20/h4-7,11-12,17H,8H2,1-3H3/t11-,12-/m0/s1
InChIKeyINYCMJBLYDKRJK-RYUDHWBXSA-N
MW310.31 g/mol
LogP2.53
Rot. Bonds2

About tert-butyl (3S,5S)-5-hydroxy-3-(4-nitrophenyl)-1,2-oxazolidine-2-carboxylate

tert-butyl (3S,5S)-5-hydroxy-3-(4-nitrophenyl)-1,2-oxazolidine-2-carboxylate (PubChem CID 102403582) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is tert-butyl (3S,5S)-5-hydroxy-3-(4-nitrophenyl)-1,2-oxazolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5S)-5-hydroxy-3-(4-nitrophenyl)-1,2-oxazolidine-2-carboxylate
PubChem CID102403582
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Nametert-butyl (3S,5S)-5-hydroxy-3-(4-nitrophenyl)-1,2-oxazolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1O[C@H](O)C[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O6/c1-14(2,3)21-13(18)15-11(8-12(17)22-15)9-4-6-10(7-5-9)16(19)20/h4-7,11-12,17H,8H2,1-3H3/t11-,12-/m0/s1
InChIKeyINYCMJBLYDKRJK-RYUDHWBXSA-N
XLogP2.53
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S)-5-hydroxy-3-(4-nitrophenyl)-1,2-oxazolidine-2-carboxylate?
The IUPAC name of tert-butyl (3S,5S)-5-hydroxy-3-(4-nitrophenyl)-1,2-oxazolidine-2-carboxylate (CID 102403582) is tert-butyl (3S,5S)-5-hydroxy-3-(4-nitrophenyl)-1,2-oxazolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (3S,5S)-5-hydroxy-3-(4-nitrophenyl)-1,2-oxazolidine-2-carboxylate?
The canonical SMILES for tert-butyl (3S,5S)-5-hydroxy-3-(4-nitrophenyl)-1,2-oxazolidine-2-carboxylate is CC(C)(C)OC(=O)N1O[C@H](O)C[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl (3S,5S)-5-hydroxy-3-(4-nitrophenyl)-1,2-oxazolidine-2-carboxylate?
The InChIKey is INYCMJBLYDKRJK-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-14(2,3)21-13(18)15-11(8-12(17)22-15)9-4-6-10(7-5-9)16(19)20/h4-7,11-12,17H,8H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of tert-butyl (3S,5S)-5-hydroxy-3-(4-nitrophenyl)-1,2-oxazolidine-2-carboxylate?
tert-butyl (3S,5S)-5-hydroxy-3-(4-nitrophenyl)-1,2-oxazolidine-2-carboxylate has a molecular weight of 310.31 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5S)-5-hydroxy-3-(4-nitrophenyl)-1,2-oxazolidine-2-carboxylate is sourced from PubChem (CID 102403582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).