tert-butyl 7-phenyl-4-(trifluoromethylsulfonylamino)heptanoate

C18H26F3NO4S — CID 138973900

IUPACtert-butyl 7-phenyl-4-(trifluoromethylsulfonylamino)heptanoate
SMILESCC(C)(C)OC(=O)CCC(CCCc1ccccc1)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H26F3NO4S/c1-17(2,3)26-16(23)13-12-15(22-27(24,25)18(19,20)21)11-7-10-14-8-5-4-6-9-14/h4-6,8-9,15,22H,7,10-13H2,1-3H3
InChIKeyOBBFXDOPCOXMDG-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.94
Rot. Bonds9

About tert-butyl 7-phenyl-4-(trifluoromethylsulfonylamino)heptanoate

tert-butyl 7-phenyl-4-(trifluoromethylsulfonylamino)heptanoate (PubChem CID 138973900) has the molecular formula C18H26F3NO4S and a molecular weight of 409.47 g/mol. Its IUPAC name is tert-butyl 7-phenyl-4-(trifluoromethylsulfonylamino)heptanoate.

Molecular Properties

Compound Nametert-butyl 7-phenyl-4-(trifluoromethylsulfonylamino)heptanoate
PubChem CID138973900
Molecular FormulaC18H26F3NO4S
Molecular Weight409.47 g/mol
Exact Mass409.15
IUPAC Nametert-butyl 7-phenyl-4-(trifluoromethylsulfonylamino)heptanoate
SMILESCC(C)(C)OC(=O)CCC(CCCc1ccccc1)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H26F3NO4S/c1-17(2,3)26-16(23)13-12-15(22-27(24,25)18(19,20)21)11-7-10-14-8-5-4-6-9-14/h4-6,8-9,15,22H,7,10-13H2,1-3H3
InChIKeyOBBFXDOPCOXMDG-UHFFFAOYSA-N
XLogP3.94
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-phenyl-5-(trifluoromethylsulfonylamino)hexanoate
CID 154713833
[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl] methanesulfonate
CID 89037696
tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
CID 174720496
tert-butyl N-(1,6-diphenylhexan-2-yl)carbamate
CID 57094161
6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 130469519
tert-butyl 5-hydroxy-4-(phenylmethoxycarbonylamino)pentanoate
CID 23434416
tert-butyl N-(2-hydroxy-5-phenylpentyl)carbamate
CID 90776674
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
tert-butyl 4-oxo-4-(2-phenylethylamino)butanoate
CID 106706933
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
CID 11315892
tert-butyl 2-hydroxy-3-oxo-7-phenylheptanoate
CID 91177366
1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
CID 118797500

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-phenyl-4-(trifluoromethylsulfonylamino)heptanoate?
The IUPAC name of tert-butyl 7-phenyl-4-(trifluoromethylsulfonylamino)heptanoate (CID 138973900) is tert-butyl 7-phenyl-4-(trifluoromethylsulfonylamino)heptanoate.
What is the SMILES notation for tert-butyl 7-phenyl-4-(trifluoromethylsulfonylamino)heptanoate?
The canonical SMILES for tert-butyl 7-phenyl-4-(trifluoromethylsulfonylamino)heptanoate is CC(C)(C)OC(=O)CCC(CCCc1ccccc1)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of tert-butyl 7-phenyl-4-(trifluoromethylsulfonylamino)heptanoate?
The InChIKey is OBBFXDOPCOXMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3NO4S/c1-17(2,3)26-16(23)13-12-15(22-27(24,25)18(19,20)21)11-7-10-14-8-5-4-6-9-14/h4-6,8-9,15,22H,7,10-13H2,1-3H3.
What are the key properties of tert-butyl 7-phenyl-4-(trifluoromethylsulfonylamino)heptanoate?
tert-butyl 7-phenyl-4-(trifluoromethylsulfonylamino)heptanoate has a molecular weight of 409.47 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-phenyl-4-(trifluoromethylsulfonylamino)heptanoate is sourced from PubChem (CID 138973900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).