(2R)-2-[2-fluoro-4-(2-methylphenyl)phenyl]-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid

C25H26FNO4 — CID 146504876

IUPAC(2R)-2-[2-fluoro-4-(2-methylphenyl)phenyl]-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1ccccc1-c1ccc([C@@]2(C(=O)O)CC23CCN(C(=O)C2(O)CC2)CC3)c(F)c1
InChIInChI=1S/C25H26FNO4/c1-16-4-2-3-5-18(16)17-6-7-19(20(26)14-17)25(22(29)30)15-23(25)10-12-27(13-11-23)21(28)24(31)8-9-24/h2-7,14,31H,8-13,15H2,1H3,(H,29,30)/t25-/m1/s1
InChIKeyRSBOSJHTXIJQFC-RUZDIDTESA-N
MW423.48 g/mol
LogP3.66
Rot. Bonds4

About (2R)-2-[2-fluoro-4-(2-methylphenyl)phenyl]-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid

(2R)-2-[2-fluoro-4-(2-methylphenyl)phenyl]-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 146504876) has the molecular formula C25H26FNO4 and a molecular weight of 423.48 g/mol. Its IUPAC name is (2R)-2-[2-fluoro-4-(2-methylphenyl)phenyl]-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[2-fluoro-4-(2-methylphenyl)phenyl]-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID146504876
Molecular FormulaC25H26FNO4
Molecular Weight423.48 g/mol
Exact Mass423.18
IUPAC Name(2R)-2-[2-fluoro-4-(2-methylphenyl)phenyl]-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1ccccc1-c1ccc([C@@]2(C(=O)O)CC23CCN(C(=O)C2(O)CC2)CC3)c(F)c1
InChIInChI=1S/C25H26FNO4/c1-16-4-2-3-5-18(16)17-6-7-19(20(26)14-17)25(22(29)30)15-23(25)10-12-27(13-11-23)21(28)24(31)8-9-24/h2-7,14,31H,8-13,15H2,1H3,(H,29,30)/t25-/m1/s1
InChIKeyRSBOSJHTXIJQFC-RUZDIDTESA-N
XLogP3.66
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-fluoro-4-(2-methylphenyl)phenyl]-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of (2R)-2-[2-fluoro-4-(2-methylphenyl)phenyl]-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid (CID 146504876) is (2R)-2-[2-fluoro-4-(2-methylphenyl)phenyl]-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for (2R)-2-[2-fluoro-4-(2-methylphenyl)phenyl]-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for (2R)-2-[2-fluoro-4-(2-methylphenyl)phenyl]-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid is Cc1ccccc1-c1ccc([C@@]2(C(=O)O)CC23CCN(C(=O)C2(O)CC2)CC3)c(F)c1.
What is the InChIKey of (2R)-2-[2-fluoro-4-(2-methylphenyl)phenyl]-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is RSBOSJHTXIJQFC-RUZDIDTESA-N. The full InChI is InChI=1S/C25H26FNO4/c1-16-4-2-3-5-18(16)17-6-7-19(20(26)14-17)25(22(29)30)15-23(25)10-12-27(13-11-23)21(28)24(31)8-9-24/h2-7,14,31H,8-13,15H2,1H3,(H,29,30)/t25-/m1/s1.
What are the key properties of (2R)-2-[2-fluoro-4-(2-methylphenyl)phenyl]-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
(2R)-2-[2-fluoro-4-(2-methylphenyl)phenyl]-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 423.48 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-fluoro-4-(2-methylphenyl)phenyl]-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 146504876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).