methyl (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate

C19H19F6NO4 — CID 89340870

IUPACmethyl (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate
SMILESCOC(=O)C1C[C@H]2C[C@@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CN2C1=O
InChIInChI=1S/C19H19F6NO4/c1-9(10-3-11(18(20,21)22)5-12(4-10)19(23,24)25)30-14-6-13-7-15(17(28)29-2)16(27)26(13)8-14/h3-5,9,13-15H,6-8H2,1-2H3/t9-,13-,14-,15?/m1/s1
InChIKeyFLSMCZWCUJRREZ-RMWGGLLESA-N
MW439.35 g/mol
LogP3.96
Rot. Bonds4

About methyl (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate

methyl (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate (PubChem CID 89340870) has the molecular formula C19H19F6NO4 and a molecular weight of 439.35 g/mol. Its IUPAC name is methyl (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate.

Molecular Properties

Compound Namemethyl (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate
PubChem CID89340870
Molecular FormulaC19H19F6NO4
Molecular Weight439.35 g/mol
Exact Mass439.12
IUPAC Namemethyl (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate
SMILESCOC(=O)C1C[C@H]2C[C@@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CN2C1=O
InChIInChI=1S/C19H19F6NO4/c1-9(10-3-11(18(20,21)22)5-12(4-10)19(23,24)25)30-14-6-13-7-15(17(28)29-2)16(27)26(13)8-14/h3-5,9,13-15H,6-8H2,1-2H3/t9-,13-,14-,15?/m1/s1
InChIKeyFLSMCZWCUJRREZ-RMWGGLLESA-N
XLogP3.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate?
The IUPAC name of methyl (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate (CID 89340870) is methyl (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate.
What is the SMILES notation for methyl (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate?
The canonical SMILES for methyl (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate is COC(=O)C1C[C@H]2C[C@@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CN2C1=O.
What is the InChIKey of methyl (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate?
The InChIKey is FLSMCZWCUJRREZ-RMWGGLLESA-N. The full InChI is InChI=1S/C19H19F6NO4/c1-9(10-3-11(18(20,21)22)5-12(4-10)19(23,24)25)30-14-6-13-7-15(17(28)29-2)16(27)26(13)8-14/h3-5,9,13-15H,6-8H2,1-2H3/t9-,13-,14-,15?/m1/s1.
What are the key properties of methyl (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate?
methyl (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate has a molecular weight of 439.35 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate is sourced from PubChem (CID 89340870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).