(3R,4R,5S)-3-benzyl-5-(hydroxymethyl)-4-(4-methoxyphenyl)-1-(trifluoromethylsulfonyl)pyrrolidin-2-one

C20H20F3NO5S — CID 134952089

IUPAC(3R,4R,5S)-3-benzyl-5-(hydroxymethyl)-4-(4-methoxyphenyl)-1-(trifluoromethylsulfonyl)pyrrolidin-2-one
SMILESCOc1ccc([C@@H]2[C@@H](CO)N(S(=O)(=O)C(F)(F)F)C(=O)[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C20H20F3NO5S/c1-29-15-9-7-14(8-10-15)18-16(11-13-5-3-2-4-6-13)19(26)24(17(18)12-25)30(27,28)20(21,22)23/h2-10,16-18,25H,11-12H2,1H3/t16-,17-,18+/m1/s1
InChIKeyZJMATGMBQNIXCQ-KURKYZTESA-N
MW443.44 g/mol
LogP2.69
Rot. Bonds6

About (3R,4R,5S)-3-benzyl-5-(hydroxymethyl)-4-(4-methoxyphenyl)-1-(trifluoromethylsulfonyl)pyrrolidin-2-one

(3R,4R,5S)-3-benzyl-5-(hydroxymethyl)-4-(4-methoxyphenyl)-1-(trifluoromethylsulfonyl)pyrrolidin-2-one (PubChem CID 134952089) has the molecular formula C20H20F3NO5S and a molecular weight of 443.44 g/mol. Its IUPAC name is (3R,4R,5S)-3-benzyl-5-(hydroxymethyl)-4-(4-methoxyphenyl)-1-(trifluoromethylsulfonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4R,5S)-3-benzyl-5-(hydroxymethyl)-4-(4-methoxyphenyl)-1-(trifluoromethylsulfonyl)pyrrolidin-2-one
PubChem CID134952089
Molecular FormulaC20H20F3NO5S
Molecular Weight443.44 g/mol
Exact Mass443.10
IUPAC Name(3R,4R,5S)-3-benzyl-5-(hydroxymethyl)-4-(4-methoxyphenyl)-1-(trifluoromethylsulfonyl)pyrrolidin-2-one
SMILESCOc1ccc([C@@H]2[C@@H](CO)N(S(=O)(=O)C(F)(F)F)C(=O)[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C20H20F3NO5S/c1-29-15-9-7-14(8-10-15)18-16(11-13-5-3-2-4-6-13)19(26)24(17(18)12-25)30(27,28)20(21,22)23/h2-10,16-18,25H,11-12H2,1H3/t16-,17-,18+/m1/s1
InChIKeyZJMATGMBQNIXCQ-KURKYZTESA-N
XLogP2.69
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-3-benzyl-5-(hydroxymethyl)-4-(4-methoxyphenyl)-1-(trifluoromethylsulfonyl)pyrrolidin-2-one?
The IUPAC name of (3R,4R,5S)-3-benzyl-5-(hydroxymethyl)-4-(4-methoxyphenyl)-1-(trifluoromethylsulfonyl)pyrrolidin-2-one (CID 134952089) is (3R,4R,5S)-3-benzyl-5-(hydroxymethyl)-4-(4-methoxyphenyl)-1-(trifluoromethylsulfonyl)pyrrolidin-2-one.
What is the SMILES notation for (3R,4R,5S)-3-benzyl-5-(hydroxymethyl)-4-(4-methoxyphenyl)-1-(trifluoromethylsulfonyl)pyrrolidin-2-one?
The canonical SMILES for (3R,4R,5S)-3-benzyl-5-(hydroxymethyl)-4-(4-methoxyphenyl)-1-(trifluoromethylsulfonyl)pyrrolidin-2-one is COc1ccc([C@@H]2[C@@H](CO)N(S(=O)(=O)C(F)(F)F)C(=O)[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of (3R,4R,5S)-3-benzyl-5-(hydroxymethyl)-4-(4-methoxyphenyl)-1-(trifluoromethylsulfonyl)pyrrolidin-2-one?
The InChIKey is ZJMATGMBQNIXCQ-KURKYZTESA-N. The full InChI is InChI=1S/C20H20F3NO5S/c1-29-15-9-7-14(8-10-15)18-16(11-13-5-3-2-4-6-13)19(26)24(17(18)12-25)30(27,28)20(21,22)23/h2-10,16-18,25H,11-12H2,1H3/t16-,17-,18+/m1/s1.
What are the key properties of (3R,4R,5S)-3-benzyl-5-(hydroxymethyl)-4-(4-methoxyphenyl)-1-(trifluoromethylsulfonyl)pyrrolidin-2-one?
(3R,4R,5S)-3-benzyl-5-(hydroxymethyl)-4-(4-methoxyphenyl)-1-(trifluoromethylsulfonyl)pyrrolidin-2-one has a molecular weight of 443.44 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-3-benzyl-5-(hydroxymethyl)-4-(4-methoxyphenyl)-1-(trifluoromethylsulfonyl)pyrrolidin-2-one is sourced from PubChem (CID 134952089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).