tert-butyl 2-methylidene-3-(4-nitrophenoxy)carbonyloxybutanoate

C16H19NO7 — CID 178152958

IUPACtert-butyl 2-methylidene-3-(4-nitrophenoxy)carbonyloxybutanoate
SMILESC=C(C(=O)OC(C)(C)C)C(C)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19NO7/c1-10(14(18)24-16(3,4)5)11(2)22-15(19)23-13-8-6-12(7-9-13)17(20)21/h6-9,11H,1H2,2-5H3
InChIKeyOLGSKUSJMUQUIK-UHFFFAOYSA-N
MW337.33 g/mol
LogP3.40
Rot. Bonds5

About tert-butyl 2-methylidene-3-(4-nitrophenoxy)carbonyloxybutanoate

tert-butyl 2-methylidene-3-(4-nitrophenoxy)carbonyloxybutanoate (PubChem CID 178152958) has the molecular formula C16H19NO7 and a molecular weight of 337.33 g/mol. Its IUPAC name is tert-butyl 2-methylidene-3-(4-nitrophenoxy)carbonyloxybutanoate.

Molecular Properties

Compound Nametert-butyl 2-methylidene-3-(4-nitrophenoxy)carbonyloxybutanoate
PubChem CID178152958
Molecular FormulaC16H19NO7
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Nametert-butyl 2-methylidene-3-(4-nitrophenoxy)carbonyloxybutanoate
SMILESC=C(C(=O)OC(C)(C)C)C(C)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19NO7/c1-10(14(18)24-16(3,4)5)11(2)22-15(19)23-13-8-6-12(7-9-13)17(20)21/h6-9,11H,1H2,2-5H3
InChIKeyOLGSKUSJMUQUIK-UHFFFAOYSA-N
XLogP3.40
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
(4-methyl-3-oxopentan-2-yl) (4-nitrophenyl) carbonate
CID 77247902
[(2S)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719949
[(2R)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719095
[(2S)-butan-2-yl] (4-nitrophenyl) carbonate
CID 138719604
butan-2-yl (4-nitrophenyl) carbonate
CID 58378341
[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] (4-nitrophenyl) carbonate
CID 45038528
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
5-methylhexan-2-yl (4-nitrophenyl) carbonate
CID 54052953
2-(4-nitrophenoxy)carbonyloxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 142339580
(1,1-diethoxy-2-methylpropan-2-yl) (4-nitrophenyl) carbonate
CID 71315983
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (4-nitrophenyl) carbonate
CID 66894084

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylidene-3-(4-nitrophenoxy)carbonyloxybutanoate?
The IUPAC name of tert-butyl 2-methylidene-3-(4-nitrophenoxy)carbonyloxybutanoate (CID 178152958) is tert-butyl 2-methylidene-3-(4-nitrophenoxy)carbonyloxybutanoate.
What is the SMILES notation for tert-butyl 2-methylidene-3-(4-nitrophenoxy)carbonyloxybutanoate?
The canonical SMILES for tert-butyl 2-methylidene-3-(4-nitrophenoxy)carbonyloxybutanoate is C=C(C(=O)OC(C)(C)C)C(C)OC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl 2-methylidene-3-(4-nitrophenoxy)carbonyloxybutanoate?
The InChIKey is OLGSKUSJMUQUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO7/c1-10(14(18)24-16(3,4)5)11(2)22-15(19)23-13-8-6-12(7-9-13)17(20)21/h6-9,11H,1H2,2-5H3.
What are the key properties of tert-butyl 2-methylidene-3-(4-nitrophenoxy)carbonyloxybutanoate?
tert-butyl 2-methylidene-3-(4-nitrophenoxy)carbonyloxybutanoate has a molecular weight of 337.33 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylidene-3-(4-nitrophenoxy)carbonyloxybutanoate is sourced from PubChem (CID 178152958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).