[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate

C16H21F3N2O5 — CID 11935044

IUPAC[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)NC(=O)NCC(F)(F)F
InChIInChI=1S/C16H21F3N2O5/c17-16(18,19)8-20-13(24)21-11(22)6-26-12(23)14-2-9-1-10(3-14)5-15(25,4-9)7-14/h9-10,25H,1-8H2,(H2,20,21,22,24)/t9-,10+,14?,15?
InChIKeyOLKLUBYNGOVGNA-SEGBCRLWSA-N
MW378.35 g/mol
LogP1.25
Rot. Bonds4

About [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate (PubChem CID 11935044) has the molecular formula C16H21F3N2O5 and a molecular weight of 378.35 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
PubChem CID11935044
Molecular FormulaC16H21F3N2O5
Molecular Weight378.35 g/mol
Exact Mass378.14
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)NC(=O)NCC(F)(F)F
InChIInChI=1S/C16H21F3N2O5/c17-16(18,19)8-20-13(24)21-11(22)6-26-12(23)14-2-9-1-10(3-14)5-15(25,4-9)7-14/h9-10,25H,1-8H2,(H2,20,21,22,24)/t9-,10+,14?,15?
InChIKeyOLKLUBYNGOVGNA-SEGBCRLWSA-N
XLogP1.25
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate (CID 11935044) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate is O=C(COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)NC(=O)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is OLKLUBYNGOVGNA-SEGBCRLWSA-N. The full InChI is InChI=1S/C16H21F3N2O5/c17-16(18,19)8-20-13(24)21-11(22)6-26-12(23)14-2-9-1-10(3-14)5-15(25,4-9)7-14/h9-10,25H,1-8H2,(H2,20,21,22,24)/t9-,10+,14?,15?.
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 378.35 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 11935044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).