(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylic acid

C25H22F7NO4 — CID 87676445

IUPAC(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylic acid
SMILESCc1cc(F)ccc1[C@@H]1[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN2C(=O)C(C(=O)O)C[C@@H]12
InChIInChI=1S/C25H22F7NO4/c1-11-5-16(26)3-4-17(11)21-19-9-18(23(35)36)22(34)33(19)10-20(21)37-12(2)13-6-14(24(27,28)29)8-15(7-13)25(30,31)32/h3-8,12,18-21H,9-10H2,1-2H3,(H,35,36)/t12-,18?,19+,20+,21+/m1/s1
InChIKeyWMKNBEOUVXDHLD-NIYMZDGUSA-N
MW533.44 g/mol
LogP5.72
Rot. Bonds5

About (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylic acid

(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylic acid (PubChem CID 87676445) has the molecular formula C25H22F7NO4 and a molecular weight of 533.44 g/mol. Its IUPAC name is (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylic acid
PubChem CID87676445
Molecular FormulaC25H22F7NO4
Molecular Weight533.44 g/mol
Exact Mass533.14
IUPAC Name(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylic acid
SMILESCc1cc(F)ccc1[C@@H]1[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN2C(=O)C(C(=O)O)C[C@@H]12
InChIInChI=1S/C25H22F7NO4/c1-11-5-16(26)3-4-17(11)21-19-9-18(23(35)36)22(34)33(19)10-20(21)37-12(2)13-6-14(24(27,28)29)8-15(7-13)25(30,31)32/h3-8,12,18-21H,9-10H2,1-2H3,(H,35,36)/t12-,18?,19+,20+,21+/m1/s1
InChIKeyWMKNBEOUVXDHLD-NIYMZDGUSA-N
XLogP5.72
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.44
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylic acid?
The IUPAC name of (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylic acid (CID 87676445) is (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylic acid.
What is the SMILES notation for (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylic acid?
The canonical SMILES for (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylic acid is Cc1cc(F)ccc1[C@@H]1[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN2C(=O)C(C(=O)O)C[C@@H]12.
What is the InChIKey of (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylic acid?
The InChIKey is WMKNBEOUVXDHLD-NIYMZDGUSA-N. The full InChI is InChI=1S/C25H22F7NO4/c1-11-5-16(26)3-4-17(11)21-19-9-18(23(35)36)22(34)33(19)10-20(21)37-12(2)13-6-14(24(27,28)29)8-15(7-13)25(30,31)32/h3-8,12,18-21H,9-10H2,1-2H3,(H,35,36)/t12-,18?,19+,20+,21+/m1/s1.
What are the key properties of (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylic acid?
(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylic acid has a molecular weight of 533.44 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylic acid is sourced from PubChem (CID 87676445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).