2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)butanoic acid

C17H23N3O3 — CID 118417587

IUPAC2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)butanoic acid
SMILESCCC(C(=O)O)N1CN(c2ccccc2)C2(CCNCC2)C1=O
InChIInChI=1S/C17H23N3O3/c1-2-14(15(21)22)19-12-20(13-6-4-3-5-7-13)17(16(19)23)8-10-18-11-9-17/h3-7,14,18H,2,8-12H2,1H3,(H,21,22)
InChIKeyHLKQBVMPMOQZQV-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.28
Rot. Bonds4

About 2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)butanoic acid

2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)butanoic acid (PubChem CID 118417587) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)butanoic acid.

Molecular Properties

Compound Name2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)butanoic acid
PubChem CID118417587
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)butanoic acid
SMILESCCC(C(=O)O)N1CN(c2ccccc2)C2(CCNCC2)C1=O
InChIInChI=1S/C17H23N3O3/c1-2-14(15(21)22)19-12-20(13-6-4-3-5-7-13)17(16(19)23)8-10-18-11-9-17/h3-7,14,18H,2,8-12H2,1H3,(H,21,22)
InChIKeyHLKQBVMPMOQZQV-UHFFFAOYSA-N
XLogP1.28
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-4-one
CID 21493483
tert-butyl (2S)-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-phenylacetate
CID 58046611
(2-methyl-4-phenylbutan-2-yl) 2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-phenylacetate
CID 66652180
3-[(3-acetylphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 58046666
3-but-2-enyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 54506307
3-(2-morpholin-4-yl-2-oxoethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 42766451
2-morpholin-2-yl-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetaldehyde
CID 175126322
3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 134540512
2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid
CID 118432198
3-[(1-methylimidazol-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 134540408
3-(2-methoxy-2-oxo-1-phenylethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
CID 66652228
8-ethyl-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 20616820

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)butanoic acid?
The IUPAC name of 2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)butanoic acid (CID 118417587) is 2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)butanoic acid.
What is the SMILES notation for 2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)butanoic acid?
The canonical SMILES for 2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)butanoic acid is CCC(C(=O)O)N1CN(c2ccccc2)C2(CCNCC2)C1=O.
What is the InChIKey of 2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)butanoic acid?
The InChIKey is HLKQBVMPMOQZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-2-14(15(21)22)19-12-20(13-6-4-3-5-7-13)17(16(19)23)8-10-18-11-9-17/h3-7,14,18H,2,8-12H2,1H3,(H,21,22).
What are the key properties of 2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)butanoic acid?
2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)butanoic acid has a molecular weight of 317.39 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)butanoic acid is sourced from PubChem (CID 118417587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).