7-[(3-ethyl-2-hydroxyphenyl)methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid

C18H25NO3 — CID 166288139

IUPAC7-[(3-ethyl-2-hydroxyphenyl)methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid
SMILESCCc1cccc(CN2CCC3(CC2)CC(C(=O)O)C3)c1O
InChIInChI=1S/C18H25NO3/c1-2-13-4-3-5-14(16(13)20)12-19-8-6-18(7-9-19)10-15(11-18)17(21)22/h3-5,15,20H,2,6-12H2,1H3,(H,21,22)
InChIKeyBYYCWSNCQWJNJP-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.03
Rot. Bonds4

About 7-[(3-ethyl-2-hydroxyphenyl)methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid

7-[(3-ethyl-2-hydroxyphenyl)methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid (PubChem CID 166288139) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 7-[(3-ethyl-2-hydroxyphenyl)methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid.

Molecular Properties

Compound Name7-[(3-ethyl-2-hydroxyphenyl)methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid
PubChem CID166288139
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name7-[(3-ethyl-2-hydroxyphenyl)methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid
SMILESCCc1cccc(CN2CCC3(CC2)CC(C(=O)O)C3)c1O
InChIInChI=1S/C18H25NO3/c1-2-13-4-3-5-14(16(13)20)12-19-8-6-18(7-9-19)10-15(11-18)17(21)22/h3-5,15,20H,2,6-12H2,1H3,(H,21,22)
InChIKeyBYYCWSNCQWJNJP-UHFFFAOYSA-N
XLogP3.03
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-ethyl-2-hydroxyphenyl)methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid?
The IUPAC name of 7-[(3-ethyl-2-hydroxyphenyl)methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid (CID 166288139) is 7-[(3-ethyl-2-hydroxyphenyl)methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid.
What is the SMILES notation for 7-[(3-ethyl-2-hydroxyphenyl)methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid?
The canonical SMILES for 7-[(3-ethyl-2-hydroxyphenyl)methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid is CCc1cccc(CN2CCC3(CC2)CC(C(=O)O)C3)c1O.
What is the InChIKey of 7-[(3-ethyl-2-hydroxyphenyl)methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid?
The InChIKey is BYYCWSNCQWJNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-2-13-4-3-5-14(16(13)20)12-19-8-6-18(7-9-19)10-15(11-18)17(21)22/h3-5,15,20H,2,6-12H2,1H3,(H,21,22).
What are the key properties of 7-[(3-ethyl-2-hydroxyphenyl)methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid?
7-[(3-ethyl-2-hydroxyphenyl)methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid has a molecular weight of 303.40 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-ethyl-2-hydroxyphenyl)methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid is sourced from PubChem (CID 166288139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).