[6-[(trifluoromethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylbutanoate

C16H26F3NO4S — CID 162601863

IUPAC[6-[(trifluoromethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CC2CC(CNS(=O)(=O)C(F)(F)F)C1C2
InChIInChI=1S/C16H26F3NO4S/c1-4-15(2,3)14(21)24-9-12-6-10-5-11(13(12)7-10)8-20-25(22,23)16(17,18)19/h10-13,20H,4-9H2,1-3H3
InChIKeyMPTCBCDPZZRFCE-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.07
Rot. Bonds7

About [6-[(trifluoromethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylbutanoate

[6-[(trifluoromethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylbutanoate (PubChem CID 162601863) has the molecular formula C16H26F3NO4S and a molecular weight of 385.45 g/mol. Its IUPAC name is [6-[(trifluoromethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[6-[(trifluoromethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylbutanoate
PubChem CID162601863
Molecular FormulaC16H26F3NO4S
Molecular Weight385.45 g/mol
Exact Mass385.15
IUPAC Name[6-[(trifluoromethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CC2CC(CNS(=O)(=O)C(F)(F)F)C1C2
InChIInChI=1S/C16H26F3NO4S/c1-4-15(2,3)14(21)24-9-12-6-10-5-11(13(12)7-10)8-20-25(22,23)16(17,18)19/h10-13,20H,4-9H2,1-3H3
InChIKeyMPTCBCDPZZRFCE-UHFFFAOYSA-N
XLogP3.07
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [6-[(trifluoromethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylbutanoate with MolForge

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Related Compounds

(6-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate
CID 59602458
4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-dimethylbutanoate
CID 118041802
2-[6-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate
CID 58391666
[6-(cyanomethyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylpropanoate
CID 134369002
[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 59623490
[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl acetate
CID 135134245
5-(2,2-dimethylbutanoyloxymethyl)-2-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 163461362
fluoroethane;fluoromethyl 2,2-dimethylbutanoate
CID 91194207
piperidin-4-ylmethyl 2,2-dimethylbutanoate
CID 59513098
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1-trifluoromethanesulfonamide;chloromethane
CID 160966528
(2-ethyl-2-adamantyl)methyl 2,2-dimethylbutanoate
CID 20756315
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1-trifluoromethanesulfonamide
CID 99134593

Frequently Asked Questions

What is the IUPAC name of [6-[(trifluoromethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylbutanoate?
The IUPAC name of [6-[(trifluoromethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylbutanoate (CID 162601863) is [6-[(trifluoromethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylbutanoate.
What is the SMILES notation for [6-[(trifluoromethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylbutanoate?
The canonical SMILES for [6-[(trifluoromethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC1CC2CC(CNS(=O)(=O)C(F)(F)F)C1C2.
What is the InChIKey of [6-[(trifluoromethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylbutanoate?
The InChIKey is MPTCBCDPZZRFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3NO4S/c1-4-15(2,3)14(21)24-9-12-6-10-5-11(13(12)7-10)8-20-25(22,23)16(17,18)19/h10-13,20H,4-9H2,1-3H3.
What are the key properties of [6-[(trifluoromethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylbutanoate?
[6-[(trifluoromethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylbutanoate has a molecular weight of 385.45 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(trifluoromethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 162601863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).