[2-(adamantane-1-carbonyloxymethyl)-3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxopropyl] adamantane-1-carboxylate

C31H41BrF4O6 — CID 90264182

IUPAC[2-(adamantane-1-carbonyloxymethyl)-3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxopropyl] adamantane-1-carboxylate
SMILESCC(COC(=O)C12CC3CC(CC(C3)C1)C2)(COC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCCC(F)(F)C(F)(F)Br
InChIInChI=1S/C31H41BrF4O6/c1-27(24(37)40-3-2-30(33,34)31(32,35)36,16-41-25(38)28-10-18-4-19(11-28)6-20(5-18)12-28)17-42-26(39)29-13-21-7-22(14-29)9-23(8-21)15-29/h18-23H,2-17H2,1H3
InChIKeyWPSHOWLOXUCPDO-UHFFFAOYSA-N
MW665.56 g/mol
LogP7.07
Rot. Bonds11

About [2-(adamantane-1-carbonyloxymethyl)-3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxopropyl] adamantane-1-carboxylate

[2-(adamantane-1-carbonyloxymethyl)-3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxopropyl] adamantane-1-carboxylate (PubChem CID 90264182) has the molecular formula C31H41BrF4O6 and a molecular weight of 665.56 g/mol. Its IUPAC name is [2-(adamantane-1-carbonyloxymethyl)-3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxopropyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(adamantane-1-carbonyloxymethyl)-3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxopropyl] adamantane-1-carboxylate
PubChem CID90264182
Molecular FormulaC31H41BrF4O6
Molecular Weight665.56 g/mol
Exact Mass664.20
IUPAC Name[2-(adamantane-1-carbonyloxymethyl)-3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxopropyl] adamantane-1-carboxylate
SMILESCC(COC(=O)C12CC3CC(CC(C3)C1)C2)(COC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCCC(F)(F)C(F)(F)Br
InChIInChI=1S/C31H41BrF4O6/c1-27(24(37)40-3-2-30(33,34)31(32,35)36,16-41-25(38)28-10-18-4-19(11-28)6-20(5-18)12-28)17-42-26(39)29-13-21-7-22(14-29)9-23(8-21)15-29/h18-23H,2-17H2,1H3
InChIKeyWPSHOWLOXUCPDO-UHFFFAOYSA-N
XLogP7.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.56
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [2-(adamantane-1-carbonyloxymethyl)-3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxopropyl] adamantane-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)-2-methylpropanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 90255522
[2-methyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)butyl] adamantane-1-carboxylate
CID 121404691
3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate
CID 58122770
2-(2-bromo-2,2-difluoroacetyl)oxyethyl adamantane-1-carboxylate
CID 164579755
[3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
CID 90264189
(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 59185161
4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid
CID 170225372
6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate
CID 89280251
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl adamantane-1-carboxylate
CID 162508356
[4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 58100558
2-(1,1,2,2,3,3-hexafluorobutoxy)ethyl adamantane-1-carboxylate
CID 89280247
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 161498247

Frequently Asked Questions

What is the IUPAC name of [2-(adamantane-1-carbonyloxymethyl)-3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxopropyl] adamantane-1-carboxylate?
The IUPAC name of [2-(adamantane-1-carbonyloxymethyl)-3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxopropyl] adamantane-1-carboxylate (CID 90264182) is [2-(adamantane-1-carbonyloxymethyl)-3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxopropyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-(adamantane-1-carbonyloxymethyl)-3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxopropyl] adamantane-1-carboxylate?
The canonical SMILES for [2-(adamantane-1-carbonyloxymethyl)-3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxopropyl] adamantane-1-carboxylate is CC(COC(=O)C12CC3CC(CC(C3)C1)C2)(COC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCCC(F)(F)C(F)(F)Br.
What is the InChIKey of [2-(adamantane-1-carbonyloxymethyl)-3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxopropyl] adamantane-1-carboxylate?
The InChIKey is WPSHOWLOXUCPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41BrF4O6/c1-27(24(37)40-3-2-30(33,34)31(32,35)36,16-41-25(38)28-10-18-4-19(11-28)6-20(5-18)12-28)17-42-26(39)29-13-21-7-22(14-29)9-23(8-21)15-29/h18-23H,2-17H2,1H3.
What are the key properties of [2-(adamantane-1-carbonyloxymethyl)-3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxopropyl] adamantane-1-carboxylate?
[2-(adamantane-1-carbonyloxymethyl)-3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxopropyl] adamantane-1-carboxylate has a molecular weight of 665.56 g/mol, XLogP of 7.07, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(adamantane-1-carbonyloxymethyl)-3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxopropyl] adamantane-1-carboxylate is sourced from PubChem (CID 90264182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).