(1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C10H13F3N2O3 — CID 87587923

IUPAC(1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1[C@@H]2CC[C@H]1CC(NC(=O)C(F)(F)F)C2
InChIInChI=1S/C10H13F3N2O3/c11-10(12,13)8(16)14-5-3-6-1-2-7(4-5)15(6)9(17)18/h5-7H,1-4H2,(H,14,16)(H,17,18)/t5?,6-,7+
InChIKeyWXJYPGCLGDFEJD-DGUCWDHESA-N
MW266.22 g/mol
LogP1.34
Rot. Bonds1

About (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

(1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 87587923) has the molecular formula C10H13F3N2O3 and a molecular weight of 266.22 g/mol. Its IUPAC name is (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID87587923
Molecular FormulaC10H13F3N2O3
Molecular Weight266.22 g/mol
Exact Mass266.09
IUPAC Name(1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1[C@@H]2CC[C@H]1CC(NC(=O)C(F)(F)F)C2
InChIInChI=1S/C10H13F3N2O3/c11-10(12,13)8(16)14-5-3-6-1-2-7(4-5)15(6)9(17)18/h5-7H,1-4H2,(H,14,16)(H,17,18)/t5?,6-,7+
InChIKeyWXJYPGCLGDFEJD-DGUCWDHESA-N
XLogP1.34
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 87587923) is (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is O=C(O)N1[C@@H]2CC[C@H]1CC(NC(=O)C(F)(F)F)C2.
What is the InChIKey of (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is WXJYPGCLGDFEJD-DGUCWDHESA-N. The full InChI is InChI=1S/C10H13F3N2O3/c11-10(12,13)8(16)14-5-3-6-1-2-7(4-5)15(6)9(17)18/h5-7H,1-4H2,(H,14,16)(H,17,18)/t5?,6-,7+.
What are the key properties of (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
(1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 266.22 g/mol, XLogP of 1.34, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 87587923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).