(3S)-2-[3-(4-fluorophenyl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C18H23FN2O3 — CID 95717512

IUPAC(3S)-2-[3-(4-fluorophenyl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CCNCC2)CN1C(=O)CCc1ccc(F)cc1
InChIInChI=1S/C18H23FN2O3/c19-14-4-1-13(2-5-14)3-6-16(22)21-12-18(7-9-20-10-8-18)11-15(21)17(23)24/h1-2,4-5,15,20H,3,6-12H2,(H,23,24)/t15-/m0/s1
InChIKeyWQLNAFJOPMPVGB-HNNXBMFYSA-N
MW334.39 g/mol
LogP1.81
Rot. Bonds4

About (3S)-2-[3-(4-fluorophenyl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-2-[3-(4-fluorophenyl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95717512) has the molecular formula C18H23FN2O3 and a molecular weight of 334.39 g/mol. Its IUPAC name is (3S)-2-[3-(4-fluorophenyl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[3-(4-fluorophenyl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95717512
Molecular FormulaC18H23FN2O3
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Name(3S)-2-[3-(4-fluorophenyl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CCNCC2)CN1C(=O)CCc1ccc(F)cc1
InChIInChI=1S/C18H23FN2O3/c19-14-4-1-13(2-5-14)3-6-16(22)21-12-18(7-9-20-10-8-18)11-15(21)17(23)24/h1-2,4-5,15,20H,3,6-12H2,(H,23,24)/t15-/m0/s1
InChIKeyWQLNAFJOPMPVGB-HNNXBMFYSA-N
XLogP1.81
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

8-(cyclopropanecarbonyl)-2-[2-(4-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70723113
(3R)-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 155904367
(3S)-8-(cyclopropanecarbonyl)-2-(3-phenylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95870833
1-[3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylic acid
CID 43241961
(3S)-2-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95712023
(3R)-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 95891913
1-[2-[4-[2-(2-carboxy-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]phenyl]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 22717183
(2S)-1-[3-(4-fluorophenyl)propanoyl]-N-methylpiperazine-2-carboxamide
CID 124968608
(3S)-2-(5-methylpyrazine-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95709228
(3R)-2-(3-methylimidazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95720364
2-(3-methylimidazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56906188
(3R)-2-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95708391

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[3-(4-fluorophenyl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-2-[3-(4-fluorophenyl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95717512) is (3S)-2-[3-(4-fluorophenyl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[3-(4-fluorophenyl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-2-[3-(4-fluorophenyl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is O=C(O)[C@@H]1CC2(CCNCC2)CN1C(=O)CCc1ccc(F)cc1.
What is the InChIKey of (3S)-2-[3-(4-fluorophenyl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is WQLNAFJOPMPVGB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23FN2O3/c19-14-4-1-13(2-5-14)3-6-16(22)21-12-18(7-9-20-10-8-18)11-15(21)17(23)24/h1-2,4-5,15,20H,3,6-12H2,(H,23,24)/t15-/m0/s1.
What are the key properties of (3S)-2-[3-(4-fluorophenyl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-2-[3-(4-fluorophenyl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 334.39 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[3-(4-fluorophenyl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95717512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).