6-[3-(2-fluorophenyl)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C18H22FNO3 — CID 119175510

IUPAC6-[3-(2-fluorophenyl)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCC(CC(=O)N1CCC2(CC1)CC2C(=O)O)c1ccccc1F
InChIInChI=1S/C18H22FNO3/c1-12(13-4-2-3-5-15(13)19)10-16(21)20-8-6-18(7-9-20)11-14(18)17(22)23/h2-5,12,14H,6-11H2,1H3,(H,22,23)
InChIKeyKNNPHZINJOWJJU-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.03
Rot. Bonds4

About 6-[3-(2-fluorophenyl)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[3-(2-fluorophenyl)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119175510) has the molecular formula C18H22FNO3 and a molecular weight of 319.38 g/mol. Its IUPAC name is 6-[3-(2-fluorophenyl)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(2-fluorophenyl)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119175510
Molecular FormulaC18H22FNO3
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Name6-[3-(2-fluorophenyl)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCC(CC(=O)N1CCC2(CC1)CC2C(=O)O)c1ccccc1F
InChIInChI=1S/C18H22FNO3/c1-12(13-4-2-3-5-15(13)19)10-16(21)20-8-6-18(7-9-20)11-14(18)17(22)23/h2-5,12,14H,6-11H2,1H3,(H,22,23)
InChIKeyKNNPHZINJOWJJU-UHFFFAOYSA-N
XLogP3.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(2-fluorophenyl)butanoyl]piperidine-4-carboxylic acid
CID 119166742
1-[(3S)-3-(2-fluorophenyl)butanoyl]piperidine-4-carboxylic acid
CID 124688108
6-[2-(2-fluorophenoxy)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175575
3-(2-fluorophenyl)-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403904
methyl 8-[3-(2-fluorophenyl)butanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate
CID 75455479
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride
CID 119520970
(3R)-3-(2-fluorophenyl)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butan-1-one
CID 95348820
(3R)-3-(2-fluorophenyl)-1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]butan-1-one
CID 124733179
2-[(2R)-4-[(3R)-3-(2-fluorophenyl)butanoyl]morpholin-2-yl]acetic acid
CID 124692942
(3S)-3-(2-fluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
CID 124694280
(2S)-1-[(3R)-3-(2-fluorophenyl)butanoyl]piperidine-2-carboxylic acid
CID 99639914
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride
CID 120658547

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-fluorophenyl)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[3-(2-fluorophenyl)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119175510) is 6-[3-(2-fluorophenyl)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[3-(2-fluorophenyl)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[3-(2-fluorophenyl)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is CC(CC(=O)N1CCC2(CC1)CC2C(=O)O)c1ccccc1F.
What is the InChIKey of 6-[3-(2-fluorophenyl)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is KNNPHZINJOWJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO3/c1-12(13-4-2-3-5-15(13)19)10-16(21)20-8-6-18(7-9-20)11-14(18)17(22)23/h2-5,12,14H,6-11H2,1H3,(H,22,23).
What are the key properties of 6-[3-(2-fluorophenyl)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[3-(2-fluorophenyl)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 319.38 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-fluorophenyl)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119175510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).