tert-butyl (4S)-2,2-dimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazolidine-3-carboxylate

C18H24N2O5 — CID 66705805

IUPACtert-butyl (4S)-2,2-dimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](/C=C/c2ccc([N+](=O)[O-])cc2)COC1(C)C
InChIInChI=1S/C18H24N2O5/c1-17(2,3)25-16(21)19-15(12-24-18(19,4)5)11-8-13-6-9-14(10-7-13)20(22)23/h6-11,15H,12H2,1-5H3/b11-8+/t15-/m0/s1
InChIKeyWLIKPKSOCKMSQK-SHQCLWGWSA-N
MW348.40 g/mol
LogP3.98
Rot. Bonds3

About tert-butyl (4S)-2,2-dimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-2,2-dimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 66705805) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazolidine-3-carboxylate
PubChem CID66705805
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Nametert-butyl (4S)-2,2-dimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](/C=C/c2ccc([N+](=O)[O-])cc2)COC1(C)C
InChIInChI=1S/C18H24N2O5/c1-17(2,3)25-16(21)19-15(12-24-18(19,4)5)11-8-13-6-9-14(10-7-13)20(22)23/h6-11,15H,12H2,1-5H3/b11-8+/t15-/m0/s1
InChIKeyWLIKPKSOCKMSQK-SHQCLWGWSA-N
XLogP3.98
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.98
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 (4S)-2,2-dimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazolidine-3-carboxylate (CID 66705805) is tert-butyl (4S)-2,2-dimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](/C=C/c2ccc([N+](=O)[O-])cc2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is WLIKPKSOCKMSQK-SHQCLWGWSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-17(2,3)25-16(21)19-15(12-24-18(19,4)5)11-8-13-6-9-14(10-7-13)20(22)23/h6-11,15H,12H2,1-5H3/b11-8+/t15-/m0/s1.
What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-2,2-dimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2,2-dimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 66705805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).