tert-butyl (E,2S)-2-benzyl-2-cyano-5-oxohex-3-enoate

C18H21NO3 — CID 102082961

IUPACtert-butyl (E,2S)-2-benzyl-2-cyano-5-oxohex-3-enoate
SMILESCC(=O)/C=C/[C@](C#N)(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H21NO3/c1-14(20)10-11-18(13-19,16(21)22-17(2,3)4)12-15-8-6-5-7-9-15/h5-11H,12H2,1-4H3/b11-10+/t18-/m1/s1
InChIKeyQKNDBFMGONWKHM-DOJUMQAQSA-N
MW299.37 g/mol
LogP3.23
Rot. Bonds5

About tert-butyl (E,2S)-2-benzyl-2-cyano-5-oxohex-3-enoate

tert-butyl (E,2S)-2-benzyl-2-cyano-5-oxohex-3-enoate (PubChem CID 102082961) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is tert-butyl (E,2S)-2-benzyl-2-cyano-5-oxohex-3-enoate.

Molecular Properties

Compound Nametert-butyl (E,2S)-2-benzyl-2-cyano-5-oxohex-3-enoate
PubChem CID102082961
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Nametert-butyl (E,2S)-2-benzyl-2-cyano-5-oxohex-3-enoate
SMILESCC(=O)/C=C/[C@](C#N)(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H21NO3/c1-14(20)10-11-18(13-19,16(21)22-17(2,3)4)12-15-8-6-5-7-9-15/h5-11H,12H2,1-4H3/b11-10+/t18-/m1/s1
InChIKeyQKNDBFMGONWKHM-DOJUMQAQSA-N
XLogP3.23
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2S)-2-benzyl-2-cyano-5-oxohex-3-enoate?
The IUPAC name of tert-butyl (E,2S)-2-benzyl-2-cyano-5-oxohex-3-enoate (CID 102082961) is tert-butyl (E,2S)-2-benzyl-2-cyano-5-oxohex-3-enoate.
What is the SMILES notation for tert-butyl (E,2S)-2-benzyl-2-cyano-5-oxohex-3-enoate?
The canonical SMILES for tert-butyl (E,2S)-2-benzyl-2-cyano-5-oxohex-3-enoate is CC(=O)/C=C/[C@](C#N)(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E,2S)-2-benzyl-2-cyano-5-oxohex-3-enoate?
The InChIKey is QKNDBFMGONWKHM-DOJUMQAQSA-N. The full InChI is InChI=1S/C18H21NO3/c1-14(20)10-11-18(13-19,16(21)22-17(2,3)4)12-15-8-6-5-7-9-15/h5-11H,12H2,1-4H3/b11-10+/t18-/m1/s1.
What are the key properties of tert-butyl (E,2S)-2-benzyl-2-cyano-5-oxohex-3-enoate?
tert-butyl (E,2S)-2-benzyl-2-cyano-5-oxohex-3-enoate has a molecular weight of 299.37 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,2S)-2-benzyl-2-cyano-5-oxohex-3-enoate is sourced from PubChem (CID 102082961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).