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

C17H22F6NO6S2- — CID 58195676

IUPAC4,4-bis(trifluoromethylsulfonyl)butan-2-yl N-(1-adamantyl)carbamate
SMILESCC(C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22F6NO6S2/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/h9-12H,2-8H2,1H3,(H,24,25)/q-1
InChIKeyNSLBKMFNOAKJHD-UHFFFAOYSA-N
MW514.49 g/mol
LogP3.82
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 58195676) has the molecular formula C17H22F6NO6S2- and a molecular weight of 514.49 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 CID58195676
Molecular FormulaC17H22F6NO6S2-
Molecular Weight514.49 g/mol
Exact Mass514.08
IUPAC Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl N-(1-adamantyl)carbamate
SMILESCC(C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22F6NO6S2/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/h9-12H,2-8H2,1H3,(H,24,25)/q-1
InChIKeyNSLBKMFNOAKJHD-UHFFFAOYSA-N
XLogP3.82
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.49
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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 58195676) 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(C[C-](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 NSLBKMFNOAKJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F6NO6S2/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/h9-12H,2-8H2,1H3,(H,24,25)/q-1.
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 514.49 g/mol, XLogP of 3.82, 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 58195676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).