methyl (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate

C26H24F7NO4 — CID 24752720

IUPACmethyl (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
SMILESCOC(=O)C1(C)C[C@H]2[C@H](c3ccc(F)cc3)[C@@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CN2C1=O
InChIInChI=1S/C26H24F7NO4/c1-13(15-8-16(25(28,29)30)10-17(9-15)26(31,32)33)38-20-12-34-19(11-24(2,22(34)35)23(36)37-3)21(20)14-4-6-18(27)7-5-14/h4-10,13,19-21H,11-12H2,1-3H3/t13-,19+,20+,21+,24?/m1/s1
InChIKeyUEOKWYVUFNGWHS-NDLKCYRDSA-N
MW547.47 g/mol
LogP5.89
Rot. Bonds5

About methyl (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate

methyl (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate (PubChem CID 24752720) has the molecular formula C26H24F7NO4 and a molecular weight of 547.47 g/mol. Its IUPAC name is methyl (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate.

Molecular Properties

Compound Namemethyl (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
PubChem CID24752720
Molecular FormulaC26H24F7NO4
Molecular Weight547.47 g/mol
Exact Mass547.16
IUPAC Namemethyl (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
SMILESCOC(=O)C1(C)C[C@H]2[C@H](c3ccc(F)cc3)[C@@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CN2C1=O
InChIInChI=1S/C26H24F7NO4/c1-13(15-8-16(25(28,29)30)10-17(9-15)26(31,32)33)38-20-12-34-19(11-24(2,22(34)35)23(36)37-3)21(20)14-4-6-18(27)7-5-14/h4-10,13,19-21H,11-12H2,1-3H3/t13-,19+,20+,21+,24?/m1/s1
InChIKeyUEOKWYVUFNGWHS-NDLKCYRDSA-N
XLogP5.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.47
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate?
The IUPAC name of methyl (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate (CID 24752720) is methyl (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate.
What is the SMILES notation for methyl (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate?
The canonical SMILES for methyl (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate is COC(=O)C1(C)C[C@H]2[C@H](c3ccc(F)cc3)[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,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate?
The InChIKey is UEOKWYVUFNGWHS-NDLKCYRDSA-N. The full InChI is InChI=1S/C26H24F7NO4/c1-13(15-8-16(25(28,29)30)10-17(9-15)26(31,32)33)38-20-12-34-19(11-24(2,22(34)35)23(36)37-3)21(20)14-4-6-18(27)7-5-14/h4-10,13,19-21H,11-12H2,1-3H3/t13-,19+,20+,21+,24?/m1/s1.
What are the key properties of methyl (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate?
methyl (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate has a molecular weight of 547.47 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate is sourced from PubChem (CID 24752720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).