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

C17H24N2O5 — CID 86591182

IUPACtert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenyl)methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](Cc2ccc([N+](=O)[O-])cc2)COC1(C)C
InChIInChI=1S/C17H24N2O5/c1-16(2,3)24-15(20)18-14(11-23-17(18,4)5)10-12-6-8-13(9-7-12)19(21)22/h6-9,14H,10-11H2,1-5H3/t14-/m0/s1
InChIKeyUBCSBANKMOFHKF-AWEZNQCLSA-N
MW336.39 g/mol
LogP3.51
Rot. Bonds3

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

tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenyl)methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 86591182) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenyl)methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenyl)methyl]-1,3-oxazolidine-3-carboxylate
PubChem CID86591182
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Nametert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenyl)methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](Cc2ccc([N+](=O)[O-])cc2)COC1(C)C
InChIInChI=1S/C17H24N2O5/c1-16(2,3)24-15(20)18-14(11-23-17(18,4)5)10-12-6-8-13(9-7-12)19(21)22/h6-9,14H,10-11H2,1-5H3/t14-/m0/s1
InChIKeyUBCSBANKMOFHKF-AWEZNQCLSA-N
XLogP3.51
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.51
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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Related Compounds

tert-butyl (4S)-2,2-dimethyl-4-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 57120841
tert-butyl (4S)-4-(furan-3-ylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 25224151
tert-butyl (4R)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 10990397
tert-butyl (4S)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 15850664
tert-butyl (4R)-2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate
CID 71508454
tert-butyl 4-[2-(4-isocyanatophenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 87287898
tert-butyl 4-[(2S)-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118469598
tert-butyl (4S)-2,2-dimethyl-4-(methylsulfanylmethyl)-1,3-oxazolidine-3-carboxylate
CID 58893797
tert-butyl (4S)-4-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;ethane
CID 142046249
tert-butyl (4S)-2,2-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-1,3-oxazolidine-3-carboxylate
CID 97135096
tert-butyl 2,2-dimethyl-4-[(N-methylanilino)methyl]-1,3-oxazolidine-3-carboxylate
CID 67271529
tert-butyl (4S)-4-[(2R)-2-hydroxy-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91369582

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenyl)methyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenyl)methyl]-1,3-oxazolidine-3-carboxylate (CID 86591182) is tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenyl)methyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenyl)methyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenyl)methyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](Cc2ccc([N+](=O)[O-])cc2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenyl)methyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is UBCSBANKMOFHKF-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-16(2,3)24-15(20)18-14(11-23-17(18,4)5)10-12-6-8-13(9-7-12)19(21)22/h6-9,14H,10-11H2,1-5H3/t14-/m0/s1.
What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenyl)methyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenyl)methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 3.51, 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-[(4-nitrophenyl)methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 86591182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).