ethyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate

C14H14F9NO4 — CID 169255871

IUPACethyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
SMILESCCOC(=O)C12CCC(=O)N1CC(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C14H14F9NO4/c1-2-27-9(26)10-4-3-8(25)24(10)6-7(5-10)28-11(12(15,16)17,13(18,19)20)14(21,22)23/h7H,2-6H2,1H3
InChIKeyIHADERQILFJYQE-UHFFFAOYSA-N
MW431.25 g/mol
LogP3.13
Rot. Bonds4

About ethyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate

ethyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate (PubChem CID 169255871) has the molecular formula C14H14F9NO4 and a molecular weight of 431.25 g/mol. Its IUPAC name is ethyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
PubChem CID169255871
Molecular FormulaC14H14F9NO4
Molecular Weight431.25 g/mol
Exact Mass431.08
IUPAC Nameethyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
SMILESCCOC(=O)C12CCC(=O)N1CC(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C14H14F9NO4/c1-2-27-9(26)10-4-3-8(25)24(10)6-7(5-10)28-11(12(15,16)17,13(18,19)20)14(21,22)23/h7H,2-6H2,1H3
InChIKeyIHADERQILFJYQE-UHFFFAOYSA-N
XLogP3.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.25
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2S,8S)-2-hydroxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 140761471
Ethyl (2R,8S)-2-fluoro-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 118109264
Ethyl 2-fluorotetrahydro-5-oxo-1H-pyrrolizine-7a(5H)-carboxylate
CID 118109396
Ethyl 6,6-difluoro-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate
CID 118109423
(2S,7AR)-Ethyl 2-fluoro-5-oxohexahydro-1H-pyrrolizine-7A-carboxylate
CID 118112290
Ethyl 6-fluoro-6-methyl-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate
CID 137419732
Methyl 2-fluoro-5-oxotetrahydro-1H-pyrrolizine-7a(5H)-carboxylate
CID 156117237
ethyl 5-oxo-2-(trifluoromethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 156117277
Ethyl 6-hydroxy-3-oxo-6-(trifluoromethyl)-1,2,5,7-tetrahydropyrrolizine-8-carboxylate
CID 156117535
ethyl (2S,8S)-5-oxo-2-(trifluoromethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 156125384
ethyl (2S,8S)-2-fluoro-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 164875809
Ethyl (S)-2,2-difluoro-5-oxotetrahydro-1H-pyrrolizine-7A(5H)-carboxylate
CID 164875927

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The IUPAC name of ethyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate (CID 169255871) is ethyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate.
What is the SMILES notation for ethyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The canonical SMILES for ethyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate is CCOC(=O)C12CCC(=O)N1CC(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C2.
What is the InChIKey of ethyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The InChIKey is IHADERQILFJYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F9NO4/c1-2-27-9(26)10-4-3-8(25)24(10)6-7(5-10)28-11(12(15,16)17,13(18,19)20)14(21,22)23/h7H,2-6H2,1H3.
What are the key properties of ethyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
ethyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate has a molecular weight of 431.25 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate is sourced from PubChem (CID 169255871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).