4-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid

C29H27F8NO6S — CID 118217850

IUPAC4-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid
SMILESCc1cc(S(=O)(=O)[C@@]2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C34CCC(C(=O)O)(CC3)OC4)C2)ccc1F
InChIInChI=1S/C29H27F8NO6S/c1-17-14-20(6-7-21(17)30)45(42,43)26(18-2-4-19(5-3-18)27(31,28(32,33)34)29(35,36)37)12-13-38(15-26)22(39)24-8-10-25(11-9-24,23(40)41)44-16-24/h2-7,14H,8-13,15-16H2,1H3,(H,40,41)/t24?,25?,26-/m0/s1
InChIKeyLJRBSKVLWJILQM-WNMGUVTHSA-N
MW669.59 g/mol
LogP5.74
Rot. Bonds6

About 4-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid

4-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 118217850) has the molecular formula C29H27F8NO6S and a molecular weight of 669.59 g/mol. Its IUPAC name is 4-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID118217850
Molecular FormulaC29H27F8NO6S
Molecular Weight669.59 g/mol
Exact Mass669.14
IUPAC Name4-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid
SMILESCc1cc(S(=O)(=O)[C@@]2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C34CCC(C(=O)O)(CC3)OC4)C2)ccc1F
InChIInChI=1S/C29H27F8NO6S/c1-17-14-20(6-7-21(17)30)45(42,43)26(18-2-4-19(5-3-18)27(31,28(32,33)34)29(35,36)37)12-13-38(15-26)22(39)24-8-10-25(11-9-24,23(40)41)44-16-24/h2-7,14H,8-13,15-16H2,1H3,(H,40,41)/t24?,25?,26-/m0/s1
InChIKeyLJRBSKVLWJILQM-WNMGUVTHSA-N
XLogP5.74
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.59
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid (CID 118217850) is 4-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid is Cc1cc(S(=O)(=O)[C@@]2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C34CCC(C(=O)O)(CC3)OC4)C2)ccc1F.
What is the InChIKey of 4-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is LJRBSKVLWJILQM-WNMGUVTHSA-N. The full InChI is InChI=1S/C29H27F8NO6S/c1-17-14-20(6-7-21(17)30)45(42,43)26(18-2-4-19(5-3-18)27(31,28(32,33)34)29(35,36)37)12-13-38(15-26)22(39)24-8-10-25(11-9-24,23(40)41)44-16-24/h2-7,14H,8-13,15-16H2,1H3,(H,40,41)/t24?,25?,26-/m0/s1.
What are the key properties of 4-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid?
4-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 669.59 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 118217850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).