6-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C20H25FN2O4 — CID 119174706

IUPAC6-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)N1CCC2(CC1)CC2C(=O)O
InChIInChI=1S/C20H25FN2O4/c1-12(2)16(22-17(24)13-3-5-14(21)6-4-13)18(25)23-9-7-20(8-10-23)11-15(20)19(26)27/h3-6,12,15-16H,7-11H2,1-2H3,(H,22,24)(H,26,27)
InChIKeyZRDJWWNTJWYUGW-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.29
Rot. Bonds5

About 6-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119174706) has the molecular formula C20H25FN2O4 and a molecular weight of 376.43 g/mol. Its IUPAC name is 6-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119174706
Molecular FormulaC20H25FN2O4
Molecular Weight376.43 g/mol
Exact Mass376.18
IUPAC Name6-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)N1CCC2(CC1)CC2C(=O)O
InChIInChI=1S/C20H25FN2O4/c1-12(2)16(22-17(24)13-3-5-14(21)6-4-13)18(25)23-9-7-20(8-10-23)11-15(20)19(26)27/h3-6,12,15-16H,7-11H2,1-2H3,(H,22,24)(H,26,27)
InChIKeyZRDJWWNTJWYUGW-UHFFFAOYSA-N
XLogP2.29
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid with MolForge

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Related Compounds

4-fluoro-N-[(2R)-3-methyl-1-oxo-1-[(2S)-2-(pyrrolidine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]butan-2-yl]benzamide
CID 97256092
6-[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174772
1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251061
4-fluoro-N-[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]benzamide
CID 9104538
N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 7774591
1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]-N-methylpiperidine-4-carboxamide
CID 55520284
4-fluoro-N-[3-methyl-1-[3-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]benzamide
CID 119490050
4-fluoro-N-[3-methyl-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzamide
CID 51145484
N-[1-(3-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide;hydrochloride
CID 119379031
N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 87029912
ethyl 1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate
CID 78780462
6-[2-(3-fluorophenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175614

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119174706) is 6-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)N1CCC2(CC1)CC2C(=O)O.
What is the InChIKey of 6-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is ZRDJWWNTJWYUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O4/c1-12(2)16(22-17(24)13-3-5-14(21)6-4-13)18(25)23-9-7-20(8-10-23)11-15(20)19(26)27/h3-6,12,15-16H,7-11H2,1-2H3,(H,22,24)(H,26,27).
What are the key properties of 6-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 376.43 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119174706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).