tert-butyl N-(3,3-difluoro-5-methylhept-5-en-2-yl)carbamate

C13H23F2NO2 — CID 123626510

IUPACtert-butyl N-(3,3-difluoro-5-methylhept-5-en-2-yl)carbamate
SMILESCC=C(C)CC(F)(F)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23F2NO2/c1-7-9(2)8-13(14,15)10(3)16-11(17)18-12(4,5)6/h7,10H,8H2,1-6H3,(H,16,17)
InChIKeyQWYMGEALRGOBCJ-UHFFFAOYSA-N
MW263.33 g/mol
LogP3.89
Rot. Bonds4

About tert-butyl N-(3,3-difluoro-5-methylhept-5-en-2-yl)carbamate

tert-butyl N-(3,3-difluoro-5-methylhept-5-en-2-yl)carbamate (PubChem CID 123626510) has the molecular formula C13H23F2NO2 and a molecular weight of 263.33 g/mol. Its IUPAC name is tert-butyl N-(3,3-difluoro-5-methylhept-5-en-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3,3-difluoro-5-methylhept-5-en-2-yl)carbamate
PubChem CID123626510
Molecular FormulaC13H23F2NO2
Molecular Weight263.33 g/mol
Exact Mass263.17
IUPAC Nametert-butyl N-(3,3-difluoro-5-methylhept-5-en-2-yl)carbamate
SMILESCC=C(C)CC(F)(F)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23F2NO2/c1-7-9(2)8-13(14,15)10(3)16-11(17)18-12(4,5)6/h7,10H,8H2,1-6H3,(H,16,17)
InChIKeyQWYMGEALRGOBCJ-UHFFFAOYSA-N
XLogP3.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R)-1-fluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 86760074
tert-butyl N-[(2S,3R)-3-hydroxy-3-methylhex-5-en-2-yl]carbamate
CID 58522437
tert-butyl N-(1,1,1-trifluoro-4-methylpentan-3-yl)carbamate
CID 58898105
(3,3,3-trifluoro-2,2-dimethylpropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175315218
tert-butyl N-(5-oxohexan-2-yl)carbamate
CID 59917777
tert-butyl N-(1,1,1-trifluoro-4-hydroxypentan-3-yl)carbamate
CID 171802376
tert-butyl N-[(2S)-4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl]carbamate
CID 87666537
tert-butyl N-[(2R,4S)-4-fluoro-5-hydroxypentan-2-yl]carbamate
CID 172915809
tert-butyl N-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl]carbamate
CID 10978099
tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
CID 11014358
methyl 3,3-difluoro-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate
CID 100952655
tert-butyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 59077105

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3,3-difluoro-5-methylhept-5-en-2-yl)carbamate?
The IUPAC name of tert-butyl N-(3,3-difluoro-5-methylhept-5-en-2-yl)carbamate (CID 123626510) is tert-butyl N-(3,3-difluoro-5-methylhept-5-en-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3,3-difluoro-5-methylhept-5-en-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(3,3-difluoro-5-methylhept-5-en-2-yl)carbamate is CC=C(C)CC(F)(F)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3,3-difluoro-5-methylhept-5-en-2-yl)carbamate?
The InChIKey is QWYMGEALRGOBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO2/c1-7-9(2)8-13(14,15)10(3)16-11(17)18-12(4,5)6/h7,10H,8H2,1-6H3,(H,16,17).
What are the key properties of tert-butyl N-(3,3-difluoro-5-methylhept-5-en-2-yl)carbamate?
tert-butyl N-(3,3-difluoro-5-methylhept-5-en-2-yl)carbamate has a molecular weight of 263.33 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3,3-difluoro-5-methylhept-5-en-2-yl)carbamate is sourced from PubChem (CID 123626510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).