(1S,6R,8aR)-3-oxo-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylic acid

C10H12F3NO3 — CID 140866717

IUPAC(1S,6R,8aR)-3-oxo-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H]2[C@@H](C(F)(F)F)CC(=O)N2C1
InChIInChI=1S/C10H12F3NO3/c11-10(12,13)6-3-8(15)14-4-5(9(16)17)1-2-7(6)14/h5-7H,1-4H2,(H,16,17)/t5-,6+,7-/m1/s1
InChIKeyOYKPHQYNNNSUEV-DSYKOEDSSA-N
MW251.20 g/mol
LogP1.26
Rot. Bonds1

About (1S,6R,8aR)-3-oxo-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylic acid

(1S,6R,8aR)-3-oxo-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylic acid (PubChem CID 140866717) has the molecular formula C10H12F3NO3 and a molecular weight of 251.20 g/mol. Its IUPAC name is (1S,6R,8aR)-3-oxo-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylic acid.

Molecular Properties

Compound Name(1S,6R,8aR)-3-oxo-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylic acid
PubChem CID140866717
Molecular FormulaC10H12F3NO3
Molecular Weight251.20 g/mol
Exact Mass251.08
IUPAC Name(1S,6R,8aR)-3-oxo-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H]2[C@@H](C(F)(F)F)CC(=O)N2C1
InChIInChI=1S/C10H12F3NO3/c11-10(12,13)6-3-8(15)14-4-5(9(16)17)1-2-7(6)14/h5-7H,1-4H2,(H,16,17)/t5-,6+,7-/m1/s1
InChIKeyOYKPHQYNNNSUEV-DSYKOEDSSA-N
XLogP1.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,8aR)-3-oxo-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylic acid?
The IUPAC name of (1S,6R,8aR)-3-oxo-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylic acid (CID 140866717) is (1S,6R,8aR)-3-oxo-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylic acid.
What is the SMILES notation for (1S,6R,8aR)-3-oxo-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylic acid?
The canonical SMILES for (1S,6R,8aR)-3-oxo-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylic acid is O=C(O)[C@@H]1CC[C@@H]2[C@@H](C(F)(F)F)CC(=O)N2C1.
What is the InChIKey of (1S,6R,8aR)-3-oxo-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylic acid?
The InChIKey is OYKPHQYNNNSUEV-DSYKOEDSSA-N. The full InChI is InChI=1S/C10H12F3NO3/c11-10(12,13)6-3-8(15)14-4-5(9(16)17)1-2-7(6)14/h5-7H,1-4H2,(H,16,17)/t5-,6+,7-/m1/s1.
What are the key properties of (1S,6R,8aR)-3-oxo-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylic acid?
(1S,6R,8aR)-3-oxo-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylic acid has a molecular weight of 251.20 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,8aR)-3-oxo-1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylic acid is sourced from PubChem (CID 140866717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).