(2S)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3,3,4,5,5-pentafluoro-4-methyl-2-phenylpentanoic acid

C17H17F5O5 — CID 87359976

IUPAC(2S)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3,3,4,5,5-pentafluoro-4-methyl-2-phenylpentanoic acid
SMILESCC1(C)OC(=O)[C@H]([C@](C(=O)O)(c2ccccc2)C(F)(F)C(C)(F)C(F)F)O1
InChIInChI=1S/C17H17F5O5/c1-14(2)26-10(11(23)27-14)16(13(24)25,9-7-5-4-6-8-9)17(21,22)15(3,20)12(18)19/h4-8,10,12H,1-3H3,(H,24,25)/t10-,15?,16+/m1/s1
InChIKeySOZPJJLXBNTRFK-RXANSBRASA-N
MW396.31 g/mol
LogP3.32
Rot. Bonds6

About (2S)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3,3,4,5,5-pentafluoro-4-methyl-2-phenylpentanoic acid

(2S)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3,3,4,5,5-pentafluoro-4-methyl-2-phenylpentanoic acid (PubChem CID 87359976) has the molecular formula C17H17F5O5 and a molecular weight of 396.31 g/mol. Its IUPAC name is (2S)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3,3,4,5,5-pentafluoro-4-methyl-2-phenylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3,3,4,5,5-pentafluoro-4-methyl-2-phenylpentanoic acid
PubChem CID87359976
Molecular FormulaC17H17F5O5
Molecular Weight396.31 g/mol
Exact Mass396.10
IUPAC Name(2S)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3,3,4,5,5-pentafluoro-4-methyl-2-phenylpentanoic acid
SMILESCC1(C)OC(=O)[C@H]([C@](C(=O)O)(c2ccccc2)C(F)(F)C(C)(F)C(F)F)O1
InChIInChI=1S/C17H17F5O5/c1-14(2)26-10(11(23)27-14)16(13(24)25,9-7-5-4-6-8-9)17(21,22)15(3,20)12(18)19/h4-8,10,12H,1-3H3,(H,24,25)/t10-,15?,16+/m1/s1
InChIKeySOZPJJLXBNTRFK-RXANSBRASA-N
XLogP3.32
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3,3,4,5,5-pentafluoro-4-methyl-2-phenylpentanoic acid?
The IUPAC name of (2S)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3,3,4,5,5-pentafluoro-4-methyl-2-phenylpentanoic acid (CID 87359976) is (2S)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3,3,4,5,5-pentafluoro-4-methyl-2-phenylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3,3,4,5,5-pentafluoro-4-methyl-2-phenylpentanoic acid?
The canonical SMILES for (2S)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3,3,4,5,5-pentafluoro-4-methyl-2-phenylpentanoic acid is CC1(C)OC(=O)[C@H]([C@](C(=O)O)(c2ccccc2)C(F)(F)C(C)(F)C(F)F)O1.
What is the InChIKey of (2S)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3,3,4,5,5-pentafluoro-4-methyl-2-phenylpentanoic acid?
The InChIKey is SOZPJJLXBNTRFK-RXANSBRASA-N. The full InChI is InChI=1S/C17H17F5O5/c1-14(2)26-10(11(23)27-14)16(13(24)25,9-7-5-4-6-8-9)17(21,22)15(3,20)12(18)19/h4-8,10,12H,1-3H3,(H,24,25)/t10-,15?,16+/m1/s1.
What are the key properties of (2S)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3,3,4,5,5-pentafluoro-4-methyl-2-phenylpentanoic acid?
(2S)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3,3,4,5,5-pentafluoro-4-methyl-2-phenylpentanoic acid has a molecular weight of 396.31 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3,3,4,5,5-pentafluoro-4-methyl-2-phenylpentanoic acid is sourced from PubChem (CID 87359976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).