(2S,3R)-3-[3-[[3-(2-fluorophenoxy)cyclobutyl]methoxy]phenyl]-3-hydroxy-2-methylpropanoic acid

C21H23FO5 — CID 163921869

IUPAC(2S,3R)-3-[3-[[3-(2-fluorophenoxy)cyclobutyl]methoxy]phenyl]-3-hydroxy-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)[C@@H](O)c1cccc(OCC2CC(Oc3ccccc3F)C2)c1
InChIInChI=1S/C21H23FO5/c1-13(21(24)25)20(23)15-5-4-6-16(11-15)26-12-14-9-17(10-14)27-19-8-3-2-7-18(19)22/h2-8,11,13-14,17,20,23H,9-10,12H2,1H3,(H,24,25)/t13-,14?,17?,20+/m0/s1
InChIKeyRBBVAHBNXWYAOA-AVHNCFJMSA-N
MW374.41 g/mol
LogP3.82
Rot. Bonds8

About (2S,3R)-3-[3-[[3-(2-fluorophenoxy)cyclobutyl]methoxy]phenyl]-3-hydroxy-2-methylpropanoic acid

(2S,3R)-3-[3-[[3-(2-fluorophenoxy)cyclobutyl]methoxy]phenyl]-3-hydroxy-2-methylpropanoic acid (PubChem CID 163921869) has the molecular formula C21H23FO5 and a molecular weight of 374.41 g/mol. Its IUPAC name is (2S,3R)-3-[3-[[3-(2-fluorophenoxy)cyclobutyl]methoxy]phenyl]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[3-[[3-(2-fluorophenoxy)cyclobutyl]methoxy]phenyl]-3-hydroxy-2-methylpropanoic acid
PubChem CID163921869
Molecular FormulaC21H23FO5
Molecular Weight374.41 g/mol
Exact Mass374.15
IUPAC Name(2S,3R)-3-[3-[[3-(2-fluorophenoxy)cyclobutyl]methoxy]phenyl]-3-hydroxy-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)[C@@H](O)c1cccc(OCC2CC(Oc3ccccc3F)C2)c1
InChIInChI=1S/C21H23FO5/c1-13(21(24)25)20(23)15-5-4-6-16(11-15)26-12-14-9-17(10-14)27-19-8-3-2-7-18(19)22/h2-8,11,13-14,17,20,23H,9-10,12H2,1H3,(H,24,25)/t13-,14?,17?,20+/m0/s1
InChIKeyRBBVAHBNXWYAOA-AVHNCFJMSA-N
XLogP3.82
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[3-[[3-(2-fluorophenoxy)cyclobutyl]methoxy]phenyl]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-[3-[[3-(2-fluorophenoxy)cyclobutyl]methoxy]phenyl]-3-hydroxy-2-methylpropanoic acid (CID 163921869) is (2S,3R)-3-[3-[[3-(2-fluorophenoxy)cyclobutyl]methoxy]phenyl]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-[3-[[3-(2-fluorophenoxy)cyclobutyl]methoxy]phenyl]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-[3-[[3-(2-fluorophenoxy)cyclobutyl]methoxy]phenyl]-3-hydroxy-2-methylpropanoic acid is C[C@H](C(=O)O)[C@@H](O)c1cccc(OCC2CC(Oc3ccccc3F)C2)c1.
What is the InChIKey of (2S,3R)-3-[3-[[3-(2-fluorophenoxy)cyclobutyl]methoxy]phenyl]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is RBBVAHBNXWYAOA-AVHNCFJMSA-N. The full InChI is InChI=1S/C21H23FO5/c1-13(21(24)25)20(23)15-5-4-6-16(11-15)26-12-14-9-17(10-14)27-19-8-3-2-7-18(19)22/h2-8,11,13-14,17,20,23H,9-10,12H2,1H3,(H,24,25)/t13-,14?,17?,20+/m0/s1.
What are the key properties of (2S,3R)-3-[3-[[3-(2-fluorophenoxy)cyclobutyl]methoxy]phenyl]-3-hydroxy-2-methylpropanoic acid?
(2S,3R)-3-[3-[[3-(2-fluorophenoxy)cyclobutyl]methoxy]phenyl]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 374.41 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[3-[[3-(2-fluorophenoxy)cyclobutyl]methoxy]phenyl]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 163921869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).