[(2S)-3-cyano-3-methylbutan-2-yl] 4-bromobenzoate

C13H14BrNO2 — CID 97241155

IUPAC[(2S)-3-cyano-3-methylbutan-2-yl] 4-bromobenzoate
SMILESC[C@H](OC(=O)c1ccc(Br)cc1)C(C)(C)C#N
InChIInChI=1S/C13H14BrNO2/c1-9(13(2,3)8-15)17-12(16)10-4-6-11(14)7-5-10/h4-7,9H,1-3H3/t9-/m0/s1
InChIKeyAKTVATBXQBYKAU-VIFPVBQESA-N
MW296.16 g/mol
LogP3.54
Rot. Bonds3

About [(2S)-3-cyano-3-methylbutan-2-yl] 4-bromobenzoate

[(2S)-3-cyano-3-methylbutan-2-yl] 4-bromobenzoate (PubChem CID 97241155) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is [(2S)-3-cyano-3-methylbutan-2-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[(2S)-3-cyano-3-methylbutan-2-yl] 4-bromobenzoate
PubChem CID97241155
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name[(2S)-3-cyano-3-methylbutan-2-yl] 4-bromobenzoate
SMILESC[C@H](OC(=O)c1ccc(Br)cc1)C(C)(C)C#N
InChIInChI=1S/C13H14BrNO2/c1-9(13(2,3)8-15)17-12(16)10-4-6-11(14)7-5-10/h4-7,9H,1-3H3/t9-/m0/s1
InChIKeyAKTVATBXQBYKAU-VIFPVBQESA-N
XLogP3.54
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-cyano-3-methylbutan-2-yl] 4-bromobenzoate?
The IUPAC name of [(2S)-3-cyano-3-methylbutan-2-yl] 4-bromobenzoate (CID 97241155) is [(2S)-3-cyano-3-methylbutan-2-yl] 4-bromobenzoate.
What is the SMILES notation for [(2S)-3-cyano-3-methylbutan-2-yl] 4-bromobenzoate?
The canonical SMILES for [(2S)-3-cyano-3-methylbutan-2-yl] 4-bromobenzoate is C[C@H](OC(=O)c1ccc(Br)cc1)C(C)(C)C#N.
What is the InChIKey of [(2S)-3-cyano-3-methylbutan-2-yl] 4-bromobenzoate?
The InChIKey is AKTVATBXQBYKAU-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-9(13(2,3)8-15)17-12(16)10-4-6-11(14)7-5-10/h4-7,9H,1-3H3/t9-/m0/s1.
What are the key properties of [(2S)-3-cyano-3-methylbutan-2-yl] 4-bromobenzoate?
[(2S)-3-cyano-3-methylbutan-2-yl] 4-bromobenzoate has a molecular weight of 296.16 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-cyano-3-methylbutan-2-yl] 4-bromobenzoate is sourced from PubChem (CID 97241155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).