ethyl (2S,8S)-5-oxo-2-(trifluoromethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate

C11H14F3NO3 — CID 156125384

IUPACethyl (2S,8S)-5-oxo-2-(trifluoromethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
SMILESCCOC(=O)[C@@]12CCC(=O)N1C[C@H](C2)C(F)(F)F
InChIInChI=1S/C11H14F3NO3/c1-2-18-9(17)10-4-3-8(16)15(10)6-7(5-10)11(12,13)14/h7H,2-6H2,1H3/t7-,10-/m0/s1
InChIKeyBIXLPVRJMXWXIL-XVKPBYJWSA-N
MW265.23 g/mol
LogP1.40
Rot. Bonds3

About ethyl (2S,8S)-5-oxo-2-(trifluoromethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate

ethyl (2S,8S)-5-oxo-2-(trifluoromethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate (PubChem CID 156125384) has the molecular formula C11H14F3NO3 and a molecular weight of 265.23 g/mol. Its IUPAC name is ethyl (2S,8S)-5-oxo-2-(trifluoromethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate.

Molecular Properties

Compound Nameethyl (2S,8S)-5-oxo-2-(trifluoromethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
PubChem CID156125384
Molecular FormulaC11H14F3NO3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Nameethyl (2S,8S)-5-oxo-2-(trifluoromethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
SMILESCCOC(=O)[C@@]12CCC(=O)N1C[C@H](C2)C(F)(F)F
InChIInChI=1S/C11H14F3NO3/c1-2-18-9(17)10-4-3-8(16)15(10)6-7(5-10)11(12,13)14/h7H,2-6H2,1H3/t7-,10-/m0/s1
InChIKeyBIXLPVRJMXWXIL-XVKPBYJWSA-N
XLogP1.40
TPSA46.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity382

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,8S)-5-oxo-2-(trifluoromethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The IUPAC name of ethyl (2S,8S)-5-oxo-2-(trifluoromethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate (CID 156125384) is ethyl (2S,8S)-5-oxo-2-(trifluoromethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate.
What is the SMILES notation for ethyl (2S,8S)-5-oxo-2-(trifluoromethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The canonical SMILES for ethyl (2S,8S)-5-oxo-2-(trifluoromethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate is CCOC(=O)[C@@]12CCC(=O)N1C[C@H](C2)C(F)(F)F.
What is the InChIKey of ethyl (2S,8S)-5-oxo-2-(trifluoromethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The InChIKey is BIXLPVRJMXWXIL-XVKPBYJWSA-N. The full InChI is InChI=1S/C11H14F3NO3/c1-2-18-9(17)10-4-3-8(16)15(10)6-7(5-10)11(12,13)14/h7H,2-6H2,1H3/t7-,10-/m0/s1.
What are the key properties of ethyl (2S,8S)-5-oxo-2-(trifluoromethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
ethyl (2S,8S)-5-oxo-2-(trifluoromethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate has a molecular weight of 265.23 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,8S)-5-oxo-2-(trifluoromethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate is sourced from PubChem (CID 156125384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).