8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C20H29FN2O2 — CID 56908722

IUPAC8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCN1CC2(CCN(Cc3ccc(C)cc3F)CC2)CC1C(=O)O
InChIInChI=1S/C20H29FN2O2/c1-3-8-23-14-20(12-18(23)19(24)25)6-9-22(10-7-20)13-16-5-4-15(2)11-17(16)21/h4-5,11,18H,3,6-10,12-14H2,1-2H3,(H,24,25)
InChIKeyVCCKZDJODIXRJJ-UHFFFAOYSA-N
MW348.46 g/mol
LogP3.29
Rot. Bonds5

About 8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 56908722) has the molecular formula C20H29FN2O2 and a molecular weight of 348.46 g/mol. Its IUPAC name is 8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID56908722
Molecular FormulaC20H29FN2O2
Molecular Weight348.46 g/mol
Exact Mass348.22
IUPAC Name8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCN1CC2(CCN(Cc3ccc(C)cc3F)CC2)CC1C(=O)O
InChIInChI=1S/C20H29FN2O2/c1-3-8-23-14-20(12-18(23)19(24)25)6-9-22(10-7-20)13-16-5-4-15(2)11-17(16)21/h4-5,11,18H,3,6-10,12-14H2,1-2H3,(H,24,25)
InChIKeyVCCKZDJODIXRJJ-UHFFFAOYSA-N
XLogP3.29
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 56908722) is 8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCCN1CC2(CCN(Cc3ccc(C)cc3F)CC2)CC1C(=O)O.
What is the InChIKey of 8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is VCCKZDJODIXRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O2/c1-3-8-23-14-20(12-18(23)19(24)25)6-9-22(10-7-20)13-16-5-4-15(2)11-17(16)21/h4-5,11,18H,3,6-10,12-14H2,1-2H3,(H,24,25).
What are the key properties of 8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 348.46 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 56908722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).