tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate

C17H24N2O6 — CID 74223980

IUPACtert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](COc2ccc([N+](=O)[O-])cc2)COC1(C)C
InChIInChI=1S/C17H24N2O6/c1-16(2,3)25-15(20)18-13(11-24-17(18,4)5)10-23-14-8-6-12(7-9-14)19(21)22/h6-9,13H,10-11H2,1-5H3/t13-/m0/s1
InChIKeyKRNKUUFUXBBREF-ZDUSSCGKSA-N
MW352.39 g/mol
LogP3.35
Rot. Bonds4

About tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 74223980) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate
PubChem CID74223980
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Nametert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](COc2ccc([N+](=O)[O-])cc2)COC1(C)C
InChIInChI=1S/C17H24N2O6/c1-16(2,3)25-15(20)18-13(11-24-17(18,4)5)10-23-14-8-6-12(7-9-14)19(21)22/h6-9,13H,10-11H2,1-5H3/t13-/m0/s1
InChIKeyKRNKUUFUXBBREF-ZDUSSCGKSA-N
XLogP3.35
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.35
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'}

Analyze tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate (CID 74223980) is tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](COc2ccc([N+](=O)[O-])cc2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is KRNKUUFUXBBREF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-16(2,3)25-15(20)18-13(11-24-17(18,4)5)10-23-14-8-6-12(7-9-14)19(21)22/h6-9,13H,10-11H2,1-5H3/t13-/m0/s1.
What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 74223980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).