[(2S)-butan-2-yl] (4-nitrophenyl) carbonate

C11H13NO5 — CID 138719604

IUPAC[(2S)-butan-2-yl] (4-nitrophenyl) carbonate
SMILESCC[C@H](C)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO5/c1-3-8(2)16-11(13)17-10-6-4-9(5-7-10)12(14)15/h4-8H,3H2,1-2H3/t8-/m0/s1
InChIKeyJHXTZZSOYOAHRD-QMMMGPOBSA-N
MW239.23 g/mol
LogP2.91
Rot. Bonds4

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

[(2S)-butan-2-yl] (4-nitrophenyl) carbonate (PubChem CID 138719604) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is [(2S)-butan-2-yl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] (4-nitrophenyl) carbonate
PubChem CID138719604
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name[(2S)-butan-2-yl] (4-nitrophenyl) carbonate
SMILESCC[C@H](C)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO5/c1-3-8(2)16-11(13)17-10-6-4-9(5-7-10)12(14)15/h4-8H,3H2,1-2H3/t8-/m0/s1
InChIKeyJHXTZZSOYOAHRD-QMMMGPOBSA-N
XLogP2.91
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 52.91
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

butan-2-yl (4-nitrophenyl) carbonate
CID 58378341
5-methylhexan-2-yl (4-nitrophenyl) carbonate
CID 54052953
[(2S)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719949
[(2R)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719095
(4-methyl-3-oxopentan-2-yl) (4-nitrophenyl) carbonate
CID 77247902
butan-2-yl 4-nitrobenzoate
CID 591695
1-cyclohexylpropan-2-yl (4-nitrophenyl) carbonate
CID 173145428
(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
CID 18475374
henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956
(4-nitrophenyl) tetratriacontan-17-yl carbonate
CID 58391317
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808
butan-2-yl N-(4-nitrophenyl)sulfonylcarbamate
CID 20976288

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] (4-nitrophenyl) carbonate?
The IUPAC name of [(2S)-butan-2-yl] (4-nitrophenyl) carbonate (CID 138719604) is [(2S)-butan-2-yl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [(2S)-butan-2-yl] (4-nitrophenyl) carbonate?
The canonical SMILES for [(2S)-butan-2-yl] (4-nitrophenyl) carbonate is CC[C@H](C)OC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2S)-butan-2-yl] (4-nitrophenyl) carbonate?
The InChIKey is JHXTZZSOYOAHRD-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13NO5/c1-3-8(2)16-11(13)17-10-6-4-9(5-7-10)12(14)15/h4-8H,3H2,1-2H3/t8-/m0/s1.
What are the key properties of [(2S)-butan-2-yl] (4-nitrophenyl) carbonate?
[(2S)-butan-2-yl] (4-nitrophenyl) carbonate has a molecular weight of 239.23 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 138719604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).