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

C25H26ClNO4 — CID 146471120

IUPAC3-chloro-4-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc([C@H]3CC34CCN(C(=O)[C@H]3CCCO3)CC4)cc2)c(Cl)c1
InChIInChI=1S/C25H26ClNO4/c26-21-14-18(24(29)30)7-8-19(21)16-3-5-17(6-4-16)20-15-25(20)9-11-27(12-10-25)23(28)22-2-1-13-31-22/h3-8,14,20,22H,1-2,9-13,15H2,(H,29,30)/t20-,22-/m1/s1
InChIKeySHJIDCRLJSLRTA-IFMALSPDSA-N
MW439.94 g/mol
LogP4.98
Rot. Bonds4

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

3-chloro-4-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid (PubChem CID 146471120) has the molecular formula C25H26ClNO4 and a molecular weight of 439.94 g/mol. Its IUPAC name is 3-chloro-4-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid
PubChem CID146471120
Molecular FormulaC25H26ClNO4
Molecular Weight439.94 g/mol
Exact Mass439.16
IUPAC Name3-chloro-4-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc([C@H]3CC34CCN(C(=O)[C@H]3CCCO3)CC4)cc2)c(Cl)c1
InChIInChI=1S/C25H26ClNO4/c26-21-14-18(24(29)30)7-8-19(21)16-3-5-17(6-4-16)20-15-25(20)9-11-27(12-10-25)23(28)22-2-1-13-31-22/h3-8,14,20,22H,1-2,9-13,15H2,(H,29,30)/t20-,22-/m1/s1
InChIKeySHJIDCRLJSLRTA-IFMALSPDSA-N
XLogP4.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-chloro-4-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-methoxy-5-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid
CID 146471150
4-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-(trifluoromethyl)benzoic acid
CID 146471201
3-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-4-(trifluoromethyl)benzoic acid
CID 146471160
4-chloro-3-methyl-5-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid
CID 146470961
[(2S)-2-(4-methylphenyl)-6-azaspiro[2.5]octan-6-yl]-[(2R)-oxolan-2-yl]methanone
CID 146504722
3-fluoro-5-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid
CID 146471104
3-methyl-5-[4-[(2S)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid
CID 146471115
3-methyl-5-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid
CID 146471291
3-fluoro-5-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid
CID 146471204
4-[4-[(2S)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]pyridine-2-carboxylic acid
CID 146471193
[(2R)-2-[4-[2-fluoro-5-(tetrazolidin-5-yl)phenyl]phenyl]-6-azaspiro[2.5]octan-6-yl]-[(2R)-oxolan-2-yl]methanone
CID 146504908
[(Z)-C-[4-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]phenyl]carbonohydrazonoyl]iminoazanium
CID 172954018

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid?
The IUPAC name of 3-chloro-4-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid (CID 146471120) is 3-chloro-4-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc([C@H]3CC34CCN(C(=O)[C@H]3CCCO3)CC4)cc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid?
The InChIKey is SHJIDCRLJSLRTA-IFMALSPDSA-N. The full InChI is InChI=1S/C25H26ClNO4/c26-21-14-18(24(29)30)7-8-19(21)16-3-5-17(6-4-16)20-15-25(20)9-11-27(12-10-25)23(28)22-2-1-13-31-22/h3-8,14,20,22H,1-2,9-13,15H2,(H,29,30)/t20-,22-/m1/s1.
What are the key properties of 3-chloro-4-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid?
3-chloro-4-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid has a molecular weight of 439.94 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 146471120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).