6-[4-(3-fluoro-2-methylphenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid

C20H26FN3O3 — CID 142757413

IUPAC6-[4-(3-fluoro-2-methylphenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid
SMILESCc1c(F)cccc1N1CCN(C(=O)C2NCC3(CC3)CC2C(=O)O)CC1
InChIInChI=1S/C20H26FN3O3/c1-13-15(21)3-2-4-16(13)23-7-9-24(10-8-23)18(25)17-14(19(26)27)11-20(5-6-20)12-22-17/h2-4,14,17,22H,5-12H2,1H3,(H,26,27)
InChIKeyOKEFXRFHJVLKEV-UHFFFAOYSA-N
MW375.44 g/mol
LogP1.63
Rot. Bonds3

About 6-[4-(3-fluoro-2-methylphenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid

6-[4-(3-fluoro-2-methylphenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid (PubChem CID 142757413) has the molecular formula C20H26FN3O3 and a molecular weight of 375.44 g/mol. Its IUPAC name is 6-[4-(3-fluoro-2-methylphenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid.

Molecular Properties

Compound Name6-[4-(3-fluoro-2-methylphenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid
PubChem CID142757413
Molecular FormulaC20H26FN3O3
Molecular Weight375.44 g/mol
Exact Mass375.20
IUPAC Name6-[4-(3-fluoro-2-methylphenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid
SMILESCc1c(F)cccc1N1CCN(C(=O)C2NCC3(CC3)CC2C(=O)O)CC1
InChIInChI=1S/C20H26FN3O3/c1-13-15(21)3-2-4-16(13)23-7-9-24(10-8-23)18(25)17-14(19(26)27)11-20(5-6-20)12-22-17/h2-4,14,17,22H,5-12H2,1H3,(H,26,27)
InChIKeyOKEFXRFHJVLKEV-UHFFFAOYSA-N
XLogP1.63
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(6S,7S)-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N-hydroxy-5-azaspiro[2.5]octane-7-carboxamide
CID 87234462
6-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid
CID 142757369
6-(4-phenyl-1,4-diazepane-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid
CID 142757398
6-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid
CID 142757401
2-carbamoyl-6-[4-(2-methyl-3-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid
CID 67007160
6-[3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid
CID 142757396
N-hydroxy-6-(3-methyl-3-phenylpyrrolidine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxamide
CID 87234398
[4-(2-fluorophenyl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone
CID 120937671
trans-(1S,2S)-2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 753081
3-[1-[7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-6-carbonyl]piperidin-4-yl]benzoic acid
CID 87768101
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;1-fluoro-2-methylbenzene
CID 144750411
N-hydroxy-6-(3-phenylazetidine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxamide
CID 87234646

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-fluoro-2-methylphenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid?
The IUPAC name of 6-[4-(3-fluoro-2-methylphenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid (CID 142757413) is 6-[4-(3-fluoro-2-methylphenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid.
What is the SMILES notation for 6-[4-(3-fluoro-2-methylphenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid?
The canonical SMILES for 6-[4-(3-fluoro-2-methylphenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid is Cc1c(F)cccc1N1CCN(C(=O)C2NCC3(CC3)CC2C(=O)O)CC1.
What is the InChIKey of 6-[4-(3-fluoro-2-methylphenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid?
The InChIKey is OKEFXRFHJVLKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O3/c1-13-15(21)3-2-4-16(13)23-7-9-24(10-8-23)18(25)17-14(19(26)27)11-20(5-6-20)12-22-17/h2-4,14,17,22H,5-12H2,1H3,(H,26,27).
What are the key properties of 6-[4-(3-fluoro-2-methylphenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid?
6-[4-(3-fluoro-2-methylphenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid has a molecular weight of 375.44 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-fluoro-2-methylphenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid is sourced from PubChem (CID 142757413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).