2-(6-azaspiro[3.4]octan-2-yl)-4-methoxy-5-phenylbenzoic acid

C21H23NO3 — CID 146471029

IUPAC2-(6-azaspiro[3.4]octan-2-yl)-4-methoxy-5-phenylbenzoic acid
SMILESCOc1cc(C2CC3(CCNC3)C2)c(C(=O)O)cc1-c1ccccc1
InChIInChI=1S/C21H23NO3/c1-25-19-10-16(15-11-21(12-15)7-8-22-13-21)18(20(23)24)9-17(19)14-5-3-2-4-6-14/h2-6,9-10,15,22H,7-8,11-13H2,1H3,(H,23,24)
InChIKeyCHNYDGCESPFELG-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.92
Rot. Bonds4

About 2-(6-azaspiro[3.4]octan-2-yl)-4-methoxy-5-phenylbenzoic acid

2-(6-azaspiro[3.4]octan-2-yl)-4-methoxy-5-phenylbenzoic acid (PubChem CID 146471029) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-(6-azaspiro[3.4]octan-2-yl)-4-methoxy-5-phenylbenzoic acid.

Molecular Properties

Compound Name2-(6-azaspiro[3.4]octan-2-yl)-4-methoxy-5-phenylbenzoic acid
PubChem CID146471029
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name2-(6-azaspiro[3.4]octan-2-yl)-4-methoxy-5-phenylbenzoic acid
SMILESCOc1cc(C2CC3(CCNC3)C2)c(C(=O)O)cc1-c1ccccc1
InChIInChI=1S/C21H23NO3/c1-25-19-10-16(15-11-21(12-15)7-8-22-13-21)18(20(23)24)9-17(19)14-5-3-2-4-6-14/h2-6,9-10,15,22H,7-8,11-13H2,1H3,(H,23,24)
InChIKeyCHNYDGCESPFELG-UHFFFAOYSA-N
XLogP3.92
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-methoxy-4-phenylphenyl)piperidin-4-ol
CID 139901331
(5R)-N-(2-methoxy-5-phenylphenyl)-2,7-diazaspiro[4.5]decane-7-carboxamide
CID 125157717
1-(2,7-diazaspiro[4.4]nonan-2-yl)-2-(2-methoxyphenoxy)ethanone
CID 82038149
5-fluoro-2-methoxy-4-phenylbenzoic acid
CID 170991634
1,2,4-trimethoxy-5-phenylbenzene
CID 18788699
2-(2,5-dimethoxy-4-phenylphenyl)acetic acid
CID 4270797
1-methoxy-4-methyl-2,5-diphenylbenzene
CID 20717375
4,5-dimethoxy-2-[(2R)-piperazin-2-yl]benzoic acid
CID 165348809
4-methoxy-2-phenyl-5-propan-2-ylbenzoic acid
CID 150553095
2-(4-hydroxypiperidin-4-yl)benzoic acid
CID 105477286
3-(2-methoxyphenyl)-3-methylpyrrolidine
CID 62354573
2-[1-(4-methoxy-3-phenylphenyl)cyclopropyl]acetic acid
CID 117453777

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[3.4]octan-2-yl)-4-methoxy-5-phenylbenzoic acid?
The IUPAC name of 2-(6-azaspiro[3.4]octan-2-yl)-4-methoxy-5-phenylbenzoic acid (CID 146471029) is 2-(6-azaspiro[3.4]octan-2-yl)-4-methoxy-5-phenylbenzoic acid.
What is the SMILES notation for 2-(6-azaspiro[3.4]octan-2-yl)-4-methoxy-5-phenylbenzoic acid?
The canonical SMILES for 2-(6-azaspiro[3.4]octan-2-yl)-4-methoxy-5-phenylbenzoic acid is COc1cc(C2CC3(CCNC3)C2)c(C(=O)O)cc1-c1ccccc1.
What is the InChIKey of 2-(6-azaspiro[3.4]octan-2-yl)-4-methoxy-5-phenylbenzoic acid?
The InChIKey is CHNYDGCESPFELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-25-19-10-16(15-11-21(12-15)7-8-22-13-21)18(20(23)24)9-17(19)14-5-3-2-4-6-14/h2-6,9-10,15,22H,7-8,11-13H2,1H3,(H,23,24).
What are the key properties of 2-(6-azaspiro[3.4]octan-2-yl)-4-methoxy-5-phenylbenzoic acid?
2-(6-azaspiro[3.4]octan-2-yl)-4-methoxy-5-phenylbenzoic acid has a molecular weight of 337.42 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[3.4]octan-2-yl)-4-methoxy-5-phenylbenzoic acid is sourced from PubChem (CID 146471029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).