tert-butyl N-[(E,3S)-6-cyano-4,4-difluoro-2-methylhex-5-en-3-yl]carbamate

C13H20F2N2O2 — CID 135077130

IUPACtert-butyl N-[(E,3S)-6-cyano-4,4-difluoro-2-methylhex-5-en-3-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(F)(F)/C=C/C#N
InChIInChI=1S/C13H20F2N2O2/c1-9(2)10(13(14,15)7-6-8-16)17-11(18)19-12(3,4)5/h6-7,9-10H,1-5H3,(H,17,18)/b7-6+/t10-/m0/s1
InChIKeySDJHHWPWRPTXSJ-FGEFZZPRSA-N
MW274.31 g/mol
LogP3.25
Rot. Bonds4

About tert-butyl N-[(E,3S)-6-cyano-4,4-difluoro-2-methylhex-5-en-3-yl]carbamate

tert-butyl N-[(E,3S)-6-cyano-4,4-difluoro-2-methylhex-5-en-3-yl]carbamate (PubChem CID 135077130) has the molecular formula C13H20F2N2O2 and a molecular weight of 274.31 g/mol. Its IUPAC name is tert-butyl N-[(E,3S)-6-cyano-4,4-difluoro-2-methylhex-5-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,3S)-6-cyano-4,4-difluoro-2-methylhex-5-en-3-yl]carbamate
PubChem CID135077130
Molecular FormulaC13H20F2N2O2
Molecular Weight274.31 g/mol
Exact Mass274.15
IUPAC Nametert-butyl N-[(E,3S)-6-cyano-4,4-difluoro-2-methylhex-5-en-3-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(F)(F)/C=C/C#N
InChIInChI=1S/C13H20F2N2O2/c1-9(2)10(13(14,15)7-6-8-16)17-11(18)19-12(3,4)5/h6-7,9-10H,1-5H3,(H,17,18)/b7-6+/t10-/m0/s1
InChIKeySDJHHWPWRPTXSJ-FGEFZZPRSA-N
XLogP3.25
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,3S)-6-cyano-4,4-difluoro-2-methylhex-5-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,3S)-6-cyano-4,4-difluoro-2-methylhex-5-en-3-yl]carbamate (CID 135077130) is tert-butyl N-[(E,3S)-6-cyano-4,4-difluoro-2-methylhex-5-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,3S)-6-cyano-4,4-difluoro-2-methylhex-5-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,3S)-6-cyano-4,4-difluoro-2-methylhex-5-en-3-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(F)(F)/C=C/C#N.
What is the InChIKey of tert-butyl N-[(E,3S)-6-cyano-4,4-difluoro-2-methylhex-5-en-3-yl]carbamate?
The InChIKey is SDJHHWPWRPTXSJ-FGEFZZPRSA-N. The full InChI is InChI=1S/C13H20F2N2O2/c1-9(2)10(13(14,15)7-6-8-16)17-11(18)19-12(3,4)5/h6-7,9-10H,1-5H3,(H,17,18)/b7-6+/t10-/m0/s1.
What are the key properties of tert-butyl N-[(E,3S)-6-cyano-4,4-difluoro-2-methylhex-5-en-3-yl]carbamate?
tert-butyl N-[(E,3S)-6-cyano-4,4-difluoro-2-methylhex-5-en-3-yl]carbamate has a molecular weight of 274.31 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,3S)-6-cyano-4,4-difluoro-2-methylhex-5-en-3-yl]carbamate is sourced from PubChem (CID 135077130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).