4,4-bis(trifluoromethylsulfonyl)butan-2-yl N-(1-adamantyl)carbamate

C17H23F6NO6S2 — CID 58195677

IUPAC4,4-bis(trifluoromethylsulfonyl)butan-2-yl N-(1-adamantyl)carbamate
SMILESCC(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H23F6NO6S2/c1-9(2-13(31(26,27)16(18,19)20)32(28,29)17(21,22)23)30-14(25)24-15-6-10-3-11(7-15)5-12(4-10)8-15/h9-13H,2-8H2,1H3,(H,24,25)
InChIKeyBYUWMCUFCMAXSV-UHFFFAOYSA-N
MW515.49 g/mol
LogP3.66
Rot. Bonds6

About 4,4-bis(trifluoromethylsulfonyl)butan-2-yl N-(1-adamantyl)carbamate

4,4-bis(trifluoromethylsulfonyl)butan-2-yl N-(1-adamantyl)carbamate (PubChem CID 58195677) has the molecular formula C17H23F6NO6S2 and a molecular weight of 515.49 g/mol. Its IUPAC name is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl N-(1-adamantyl)carbamate.

Molecular Properties

Compound Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl N-(1-adamantyl)carbamate
PubChem CID58195677
Molecular FormulaC17H23F6NO6S2
Molecular Weight515.49 g/mol
Exact Mass515.09
IUPAC Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl N-(1-adamantyl)carbamate
SMILESCC(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H23F6NO6S2/c1-9(2-13(31(26,27)16(18,19)20)32(28,29)17(21,22)23)30-14(25)24-15-6-10-3-11(7-15)5-12(4-10)8-15/h9-13H,2-8H2,1H3,(H,24,25)
InChIKeyBYUWMCUFCMAXSV-UHFFFAOYSA-N
XLogP3.66
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4,4-bis(trifluoromethylsulfonyl)butan-2-yl N-(1-adamantyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl N-(1-adamantyl)carbamate?
The IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl N-(1-adamantyl)carbamate (CID 58195677) is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl N-(1-adamantyl)carbamate.
What is the SMILES notation for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl N-(1-adamantyl)carbamate?
The canonical SMILES for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl N-(1-adamantyl)carbamate is CC(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl N-(1-adamantyl)carbamate?
The InChIKey is BYUWMCUFCMAXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F6NO6S2/c1-9(2-13(31(26,27)16(18,19)20)32(28,29)17(21,22)23)30-14(25)24-15-6-10-3-11(7-15)5-12(4-10)8-15/h9-13H,2-8H2,1H3,(H,24,25).
What are the key properties of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl N-(1-adamantyl)carbamate?
4,4-bis(trifluoromethylsulfonyl)butan-2-yl N-(1-adamantyl)carbamate has a molecular weight of 515.49 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl N-(1-adamantyl)carbamate is sourced from PubChem (CID 58195677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).