[(2S)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate

C12H15NO5 — CID 138719949

IUPAC[(2S)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
SMILESCC(C)[C@H](C)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO5/c1-8(2)9(3)17-12(14)18-11-6-4-10(5-7-11)13(15)16/h4-9H,1-3H3/t9-/m0/s1
InChIKeyCSWQURNUEGWLDJ-VIFPVBQESA-N
MW253.25 g/mol
LogP3.15
Rot. Bonds4

About [(2S)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate

[(2S)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate (PubChem CID 138719949) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is [(2S)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[(2S)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
PubChem CID138719949
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name[(2S)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
SMILESCC(C)[C@H](C)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO5/c1-8(2)9(3)17-12(14)18-11-6-4-10(5-7-11)13(15)16/h4-9H,1-3H3/t9-/m0/s1
InChIKeyCSWQURNUEGWLDJ-VIFPVBQESA-N
XLogP3.15
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 53.15
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719095
(4-methyl-3-oxopentan-2-yl) (4-nitrophenyl) carbonate
CID 77247902
[(2S)-butan-2-yl] (4-nitrophenyl) carbonate
CID 138719604
butan-2-yl (4-nitrophenyl) carbonate
CID 58378341
5-methylhexan-2-yl (4-nitrophenyl) carbonate
CID 54052953
(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
CID 18475374
tert-butyl 2-methylidene-3-(4-nitrophenoxy)carbonyloxybutanoate
CID 178152958
1-cyclohexylpropan-2-yl (4-nitrophenyl) carbonate
CID 173145428
henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956
(4-nitrophenyl) tetratriacontan-17-yl carbonate
CID 58391317
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate?
The IUPAC name of [(2S)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate (CID 138719949) is [(2S)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [(2S)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate?
The canonical SMILES for [(2S)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate is CC(C)[C@H](C)OC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2S)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate?
The InChIKey is CSWQURNUEGWLDJ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15NO5/c1-8(2)9(3)17-12(14)18-11-6-4-10(5-7-11)13(15)16/h4-9H,1-3H3/t9-/m0/s1.
What are the key properties of [(2S)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate?
[(2S)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate has a molecular weight of 253.25 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 138719949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).