[2-(adamantane-1-carbonyloxy)-3-(2,2,2-trifluoroethylamino)propyl] adamantane-1-carboxylate

C27H38F3NO4 — CID 67966975

IUPAC[2-(adamantane-1-carbonyloxy)-3-(2,2,2-trifluoroethylamino)propyl] adamantane-1-carboxylate
SMILESO=C(OCC(CNCC(F)(F)F)OC(=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H38F3NO4/c28-27(29,30)15-31-13-22(35-24(33)26-10-19-4-20(11-26)6-21(5-19)12-26)14-34-23(32)25-7-16-1-17(8-25)3-18(2-16)9-25/h16-22,31H,1-15H2
InChIKeyBSWUITASWTWKTO-UHFFFAOYSA-N
MW497.60 g/mol
LogP5.03
Rot. Bonds8

About [2-(adamantane-1-carbonyloxy)-3-(2,2,2-trifluoroethylamino)propyl] adamantane-1-carboxylate

[2-(adamantane-1-carbonyloxy)-3-(2,2,2-trifluoroethylamino)propyl] adamantane-1-carboxylate (PubChem CID 67966975) has the molecular formula C27H38F3NO4 and a molecular weight of 497.60 g/mol. Its IUPAC name is [2-(adamantane-1-carbonyloxy)-3-(2,2,2-trifluoroethylamino)propyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(adamantane-1-carbonyloxy)-3-(2,2,2-trifluoroethylamino)propyl] adamantane-1-carboxylate
PubChem CID67966975
Molecular FormulaC27H38F3NO4
Molecular Weight497.60 g/mol
Exact Mass497.28
IUPAC Name[2-(adamantane-1-carbonyloxy)-3-(2,2,2-trifluoroethylamino)propyl] adamantane-1-carboxylate
SMILESO=C(OCC(CNCC(F)(F)F)OC(=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H38F3NO4/c28-27(29,30)15-31-13-22(35-24(33)26-10-19-4-20(11-26)6-21(5-19)12-26)14-34-23(32)25-7-16-1-17(8-25)3-18(2-16)9-25/h16-22,31H,1-15H2
InChIKeyBSWUITASWTWKTO-UHFFFAOYSA-N
XLogP5.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5,6-bis(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonic acid
CID 89285717
6-(2,2,2-trifluoroethylamino)hexyl adamantane-1-carboxylate
CID 67966971
[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate
CID 89280250
4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid
CID 170225372
(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 59185161
[2-oxo-2-(trifluoromethylsulfonylamino)ethyl] adamantane-1-carboxylate
CID 58030646
2-[hydroxy(trifluoromethylsulfonyl)amino]propyl adamantane-1-carboxylate
CID 89449458
2-[hydroxy(trifluoromethylsulfanyl)amino]propyl adamantane-1-carboxylate
CID 162606444
2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate
CID 58283188
[1-(2,2-dimethylbutanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptan-2-yl] adamantane-1-carboxylate;methane
CID 160935007
2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxyadamantane-1-carbonyl)oxy-2-[(7R)-3-hydroxyadamantane-1-carbonyl]oxypropoxy]ethanesulfonic acid
CID 166866682
3-(adamantane-1-carbonyloxy)-2,2,4,4,4-pentafluorobutane-1-sulfonic acid
CID 118861847

Frequently Asked Questions

What is the IUPAC name of [2-(adamantane-1-carbonyloxy)-3-(2,2,2-trifluoroethylamino)propyl] adamantane-1-carboxylate?
The IUPAC name of [2-(adamantane-1-carbonyloxy)-3-(2,2,2-trifluoroethylamino)propyl] adamantane-1-carboxylate (CID 67966975) is [2-(adamantane-1-carbonyloxy)-3-(2,2,2-trifluoroethylamino)propyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-(adamantane-1-carbonyloxy)-3-(2,2,2-trifluoroethylamino)propyl] adamantane-1-carboxylate?
The canonical SMILES for [2-(adamantane-1-carbonyloxy)-3-(2,2,2-trifluoroethylamino)propyl] adamantane-1-carboxylate is O=C(OCC(CNCC(F)(F)F)OC(=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(adamantane-1-carbonyloxy)-3-(2,2,2-trifluoroethylamino)propyl] adamantane-1-carboxylate?
The InChIKey is BSWUITASWTWKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F3NO4/c28-27(29,30)15-31-13-22(35-24(33)26-10-19-4-20(11-26)6-21(5-19)12-26)14-34-23(32)25-7-16-1-17(8-25)3-18(2-16)9-25/h16-22,31H,1-15H2.
What are the key properties of [2-(adamantane-1-carbonyloxy)-3-(2,2,2-trifluoroethylamino)propyl] adamantane-1-carboxylate?
[2-(adamantane-1-carbonyloxy)-3-(2,2,2-trifluoroethylamino)propyl] adamantane-1-carboxylate has a molecular weight of 497.60 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(adamantane-1-carbonyloxy)-3-(2,2,2-trifluoroethylamino)propyl] adamantane-1-carboxylate is sourced from PubChem (CID 67966975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).