3-methyl-5-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid

C26H29NO4 — CID 146471291

IUPAC3-methyl-5-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid
SMILESCc1cc(C(=O)O)cc(-c2ccc([C@@H]3CC34CCN(C(=O)C3CCCO3)CC4)cc2)c1
InChIInChI=1S/C26H29NO4/c1-17-13-20(15-21(14-17)25(29)30)18-4-6-19(7-5-18)22-16-26(22)8-10-27(11-9-26)24(28)23-3-2-12-31-23/h4-7,13-15,22-23H,2-3,8-12,16H2,1H3,(H,29,30)/t22-,23?/m0/s1
InChIKeyWRHOABWVMGNLTQ-NQCNTLBGSA-N
MW419.52 g/mol
LogP4.64
Rot. Bonds4

About 3-methyl-5-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid

3-methyl-5-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid (PubChem CID 146471291) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 3-methyl-5-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-methyl-5-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid
PubChem CID146471291
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name3-methyl-5-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid
SMILESCc1cc(C(=O)O)cc(-c2ccc([C@@H]3CC34CCN(C(=O)C3CCCO3)CC4)cc2)c1
InChIInChI=1S/C26H29NO4/c1-17-13-20(15-21(14-17)25(29)30)18-4-6-19(7-5-18)22-16-26(22)8-10-27(11-9-26)24(28)23-3-2-12-31-23/h4-7,13-15,22-23H,2-3,8-12,16H2,1H3,(H,29,30)/t22-,23?/m0/s1
InChIKeyWRHOABWVMGNLTQ-NQCNTLBGSA-N
XLogP4.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid?
The IUPAC name of 3-methyl-5-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid (CID 146471291) is 3-methyl-5-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-methyl-5-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid?
The canonical SMILES for 3-methyl-5-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid is Cc1cc(C(=O)O)cc(-c2ccc([C@@H]3CC34CCN(C(=O)C3CCCO3)CC4)cc2)c1.
What is the InChIKey of 3-methyl-5-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid?
The InChIKey is WRHOABWVMGNLTQ-NQCNTLBGSA-N. The full InChI is InChI=1S/C26H29NO4/c1-17-13-20(15-21(14-17)25(29)30)18-4-6-19(7-5-18)22-16-26(22)8-10-27(11-9-26)24(28)23-3-2-12-31-23/h4-7,13-15,22-23H,2-3,8-12,16H2,1H3,(H,29,30)/t22-,23?/m0/s1.
What are the key properties of 3-methyl-5-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid?
3-methyl-5-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid has a molecular weight of 419.52 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 146471291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).