(8R)-7-(2,2,2-trifluoroacetyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid

C9H10F3NO5 — CID 167734925

IUPAC(8R)-7-(2,2,2-trifluoroacetyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESO=C(O)[C@H]1CC2(CN1C(=O)C(F)(F)F)OCCO2
InChIInChI=1S/C9H10F3NO5/c10-9(11,12)7(16)13-4-8(17-1-2-18-8)3-5(13)6(14)15/h5H,1-4H2,(H,14,15)/t5-/m1/s1
InChIKeyUFWSFAKMOOGKLV-RXMQYKEDSA-N
MW269.17 g/mol
LogP-0.02
Rot. Bonds1

About (8R)-7-(2,2,2-trifluoroacetyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid

(8R)-7-(2,2,2-trifluoroacetyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 167734925) has the molecular formula C9H10F3NO5 and a molecular weight of 269.17 g/mol. Its IUPAC name is (8R)-7-(2,2,2-trifluoroacetyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name(8R)-7-(2,2,2-trifluoroacetyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
PubChem CID167734925
Molecular FormulaC9H10F3NO5
Molecular Weight269.17 g/mol
Exact Mass269.05
IUPAC Name(8R)-7-(2,2,2-trifluoroacetyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESO=C(O)[C@H]1CC2(CN1C(=O)C(F)(F)F)OCCO2
InChIInChI=1S/C9H10F3NO5/c10-9(11,12)7(16)13-4-8(17-1-2-18-8)3-5(13)6(14)15/h5H,1-4H2,(H,14,15)/t5-/m1/s1
InChIKeyUFWSFAKMOOGKLV-RXMQYKEDSA-N
XLogP-0.02
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.17
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8R)-7-(2,2,2-trifluoroacetyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of (8R)-7-(2,2,2-trifluoroacetyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid (CID 167734925) is (8R)-7-(2,2,2-trifluoroacetyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for (8R)-7-(2,2,2-trifluoroacetyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for (8R)-7-(2,2,2-trifluoroacetyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid is O=C(O)[C@H]1CC2(CN1C(=O)C(F)(F)F)OCCO2.
What is the InChIKey of (8R)-7-(2,2,2-trifluoroacetyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is UFWSFAKMOOGKLV-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H10F3NO5/c10-9(11,12)7(16)13-4-8(17-1-2-18-8)3-5(13)6(14)15/h5H,1-4H2,(H,14,15)/t5-/m1/s1.
What are the key properties of (8R)-7-(2,2,2-trifluoroacetyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
(8R)-7-(2,2,2-trifluoroacetyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 269.17 g/mol, XLogP of -0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-7-(2,2,2-trifluoroacetyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 167734925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).