(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[4-(trifluoromethoxy)phenyl]pentanoic acid

C17H19F3O6 — CID 58487973

IUPAC(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[4-(trifluoromethoxy)phenyl]pentanoic acid
SMILESCC1(C)OC(=O)[C@H]([C@@H](CCCc2ccc(OC(F)(F)F)cc2)C(=O)O)O1
InChIInChI=1S/C17H19F3O6/c1-16(2)25-13(15(23)26-16)12(14(21)22)5-3-4-10-6-8-11(9-7-10)24-17(18,19)20/h6-9,12-13H,3-5H2,1-2H3,(H,21,22)/t12-,13+/m1/s1
InChIKeyPBDJBDOGCYDZDD-OLZOCXBDSA-N
MW376.33 g/mol
LogP3.29
Rot. Bonds7

About (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[4-(trifluoromethoxy)phenyl]pentanoic acid

(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[4-(trifluoromethoxy)phenyl]pentanoic acid (PubChem CID 58487973) has the molecular formula C17H19F3O6 and a molecular weight of 376.33 g/mol. Its IUPAC name is (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[4-(trifluoromethoxy)phenyl]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[4-(trifluoromethoxy)phenyl]pentanoic acid
PubChem CID58487973
Molecular FormulaC17H19F3O6
Molecular Weight376.33 g/mol
Exact Mass376.11
IUPAC Name(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[4-(trifluoromethoxy)phenyl]pentanoic acid
SMILESCC1(C)OC(=O)[C@H]([C@@H](CCCc2ccc(OC(F)(F)F)cc2)C(=O)O)O1
InChIInChI=1S/C17H19F3O6/c1-16(2)25-13(15(23)26-16)12(14(21)22)5-3-4-10-6-8-11(9-7-10)24-17(18,19)20/h6-9,12-13H,3-5H2,1-2H3,(H,21,22)/t12-,13+/m1/s1
InChIKeyPBDJBDOGCYDZDD-OLZOCXBDSA-N
XLogP3.29
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[4-(trifluoromethoxy)phenyl]pentanoic acid with MolForge

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Related Compounds

(5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[methyl(propyl)amino]piperidin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one
CID 59432787
(5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[(2R)-4-(2-fluorophenyl)-2-methylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one
CID 67332716
(5S)-2,2-dimethyl-5-[(2S)-1-oxo-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-yl]-1,3-dioxolan-4-one
CID 67448770
2-[4-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(4-ethoxyphenyl)pentanoyl]piperazin-1-yl]benzonitrile
CID 77269420
5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentanoic acid
CID 68891418
16-[4-(trifluoromethoxy)phenyl]hexadecan-2-one
CID 70484420
5-[4-(trifluoromethoxy)phenyl]pentan-1-ol
CID 174874438
dipropan-2-yl (2S)-2-hydroxy-3-[3-[4-(trifluoromethoxy)phenyl]propyl]butanedioate
CID 70328056
2,2,5-trimethyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dioxane-4,6-dione
CID 90041198
2-(aminomethyl)-4-ethyl-6-[4-(trifluoromethoxy)phenyl]hexanoic acid
CID 69268098
1-(3-methylbutyl)-4-(trifluoromethoxy)benzene
CID 129296221
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethoxy)phenyl]butanoic acid
CID 156757817

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[4-(trifluoromethoxy)phenyl]pentanoic acid?
The IUPAC name of (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[4-(trifluoromethoxy)phenyl]pentanoic acid (CID 58487973) is (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[4-(trifluoromethoxy)phenyl]pentanoic acid.
What is the SMILES notation for (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[4-(trifluoromethoxy)phenyl]pentanoic acid?
The canonical SMILES for (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[4-(trifluoromethoxy)phenyl]pentanoic acid is CC1(C)OC(=O)[C@H]([C@@H](CCCc2ccc(OC(F)(F)F)cc2)C(=O)O)O1.
What is the InChIKey of (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[4-(trifluoromethoxy)phenyl]pentanoic acid?
The InChIKey is PBDJBDOGCYDZDD-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H19F3O6/c1-16(2)25-13(15(23)26-16)12(14(21)22)5-3-4-10-6-8-11(9-7-10)24-17(18,19)20/h6-9,12-13H,3-5H2,1-2H3,(H,21,22)/t12-,13+/m1/s1.
What are the key properties of (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[4-(trifluoromethoxy)phenyl]pentanoic acid?
(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[4-(trifluoromethoxy)phenyl]pentanoic acid has a molecular weight of 376.33 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[4-(trifluoromethoxy)phenyl]pentanoic acid is sourced from PubChem (CID 58487973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).