tert-butyl N-[2-[(2,2,2-trifluoroacetyl)amino]hept-6-en-3-yl]carbamate

C14H23F3N2O3 — CID 162537263

IUPACtert-butyl N-[2-[(2,2,2-trifluoroacetyl)amino]hept-6-en-3-yl]carbamate
SMILESC=CCCC(NC(=O)OC(C)(C)C)C(C)NC(=O)C(F)(F)F
InChIInChI=1S/C14H23F3N2O3/c1-6-7-8-10(19-12(21)22-13(3,4)5)9(2)18-11(20)14(15,16)17/h6,9-10H,1,7-8H2,2-5H3,(H,18,20)(H,19,21)
InChIKeyUHOALFLYZKYVLR-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.91
Rot. Bonds6

About tert-butyl N-[2-[(2,2,2-trifluoroacetyl)amino]hept-6-en-3-yl]carbamate

tert-butyl N-[2-[(2,2,2-trifluoroacetyl)amino]hept-6-en-3-yl]carbamate (PubChem CID 162537263) has the molecular formula C14H23F3N2O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is tert-butyl N-[2-[(2,2,2-trifluoroacetyl)amino]hept-6-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2,2,2-trifluoroacetyl)amino]hept-6-en-3-yl]carbamate
PubChem CID162537263
Molecular FormulaC14H23F3N2O3
Molecular Weight324.34 g/mol
Exact Mass324.17
IUPAC Nametert-butyl N-[2-[(2,2,2-trifluoroacetyl)amino]hept-6-en-3-yl]carbamate
SMILESC=CCCC(NC(=O)OC(C)(C)C)C(C)NC(=O)C(F)(F)F
InChIInChI=1S/C14H23F3N2O3/c1-6-7-8-10(19-12(21)22-13(3,4)5)9(2)18-11(20)14(15,16)17/h6,9-10H,1,7-8H2,2-5H3,(H,18,20)(H,19,21)
InChIKeyUHOALFLYZKYVLR-UHFFFAOYSA-N
XLogP2.91
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-amino-3-(but-3-enylamino)butan-2-yl]carbamate
CID 102730466
tert-butyl N-[(3R)-1-(dimethylamino)-1-oxohept-6-en-3-yl]carbamate
CID 95898119
ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 71742325
2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pent-4-enoic acid
CID 146629748
tert-butyl N-[(2S)-4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl]carbamate
CID 87666537
tert-butyl N-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl]carbamate
CID 10978099
tert-butyl N-[(3S,5S)-1-chloro-5-methyl-2-oxonon-8-en-3-yl]carbamate
CID 87490403
tert-butyl N-(1-chloro-5-methyl-2-oxonon-8-en-3-yl)carbamate
CID 87490399
tert-butyl N-[(2S,3R)-3-hydroxypent-4-en-2-yl]carbamate
CID 14541317
tert-butyl N-(1,1,1-trifluoro-4-methylpentan-3-yl)carbamate
CID 58898105
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 100999449
tert-butyl N-[(3R,4S)-7-hydroxy-3,7-dimethyloct-1-en-4-yl]carbamate
CID 11565283

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2,2,2-trifluoroacetyl)amino]hept-6-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2,2,2-trifluoroacetyl)amino]hept-6-en-3-yl]carbamate (CID 162537263) is tert-butyl N-[2-[(2,2,2-trifluoroacetyl)amino]hept-6-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2,2,2-trifluoroacetyl)amino]hept-6-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2,2,2-trifluoroacetyl)amino]hept-6-en-3-yl]carbamate is C=CCCC(NC(=O)OC(C)(C)C)C(C)NC(=O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[(2,2,2-trifluoroacetyl)amino]hept-6-en-3-yl]carbamate?
The InChIKey is UHOALFLYZKYVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2O3/c1-6-7-8-10(19-12(21)22-13(3,4)5)9(2)18-11(20)14(15,16)17/h6,9-10H,1,7-8H2,2-5H3,(H,18,20)(H,19,21).
What are the key properties of tert-butyl N-[2-[(2,2,2-trifluoroacetyl)amino]hept-6-en-3-yl]carbamate?
tert-butyl N-[2-[(2,2,2-trifluoroacetyl)amino]hept-6-en-3-yl]carbamate has a molecular weight of 324.34 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2,2,2-trifluoroacetyl)amino]hept-6-en-3-yl]carbamate is sourced from PubChem (CID 162537263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).