2-[3-oxo-9-(3-phenylbutyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid

C21H30N2O3 — CID 70712410

IUPAC2-[3-oxo-9-(3-phenylbutyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
SMILESCC(CCN1CCC2(CCC(=O)N(CC(=O)O)C2)CC1)c1ccccc1
InChIInChI=1S/C21H30N2O3/c1-17(18-5-3-2-4-6-18)8-12-22-13-10-21(11-14-22)9-7-19(24)23(16-21)15-20(25)26/h2-6,17H,7-16H2,1H3,(H,25,26)
InChIKeyCKSQJLYYTKWPEB-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.97
Rot. Bonds6

About 2-[3-oxo-9-(3-phenylbutyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid

2-[3-oxo-9-(3-phenylbutyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid (PubChem CID 70712410) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 2-[3-oxo-9-(3-phenylbutyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-oxo-9-(3-phenylbutyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
PubChem CID70712410
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name2-[3-oxo-9-(3-phenylbutyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
SMILESCC(CCN1CCC2(CCC(=O)N(CC(=O)O)C2)CC1)c1ccccc1
InChIInChI=1S/C21H30N2O3/c1-17(18-5-3-2-4-6-18)8-12-22-13-10-21(11-14-22)9-7-19(24)23(16-21)15-20(25)26/h2-6,17H,7-16H2,1H3,(H,25,26)
InChIKeyCKSQJLYYTKWPEB-UHFFFAOYSA-N
XLogP2.97
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-hydroxyethyl)-9-[(2R)-2-phenylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97119810
2-[3-oxo-9-(quinolin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
CID 70775919
2-[2-(1H-imidazol-5-yl)ethyl]-9-[(2S)-2-phenylpropyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97140921
2-(3-oxo-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-9-yl)-N-(1-phenylethyl)acetamide
CID 70734421
4-methyl-1-[(3S)-3-phenylbutyl]-1,4-diazepan-5-one
CID 42464655
2-[(2R)-2-hydroxypropyl]-9-(3-phenoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97149071
2-benzyl-9-[(2R)-3-hydroxy-2-methylpropyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70740041
9-(2-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72877158
1-(3-phenylbutyl)-3-propylpyrrolidine-3-carboxylic acid
CID 65068754
2-(2-methoxyethyl)-9-[(2R)-3-methyl-2-phenylbutanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97152362
2-[9-[(1-ethylpyrazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
CID 70782523
2-(3-hydroxypropyl)-9-[(2R)-2-phenylbutanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97110647

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-9-(3-phenylbutyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid?
The IUPAC name of 2-[3-oxo-9-(3-phenylbutyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid (CID 70712410) is 2-[3-oxo-9-(3-phenylbutyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid.
What is the SMILES notation for 2-[3-oxo-9-(3-phenylbutyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid?
The canonical SMILES for 2-[3-oxo-9-(3-phenylbutyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid is CC(CCN1CCC2(CCC(=O)N(CC(=O)O)C2)CC1)c1ccccc1.
What is the InChIKey of 2-[3-oxo-9-(3-phenylbutyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid?
The InChIKey is CKSQJLYYTKWPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-17(18-5-3-2-4-6-18)8-12-22-13-10-21(11-14-22)9-7-19(24)23(16-21)15-20(25)26/h2-6,17H,7-16H2,1H3,(H,25,26).
What are the key properties of 2-[3-oxo-9-(3-phenylbutyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid?
2-[3-oxo-9-(3-phenylbutyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid has a molecular weight of 358.48 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-9-(3-phenylbutyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid is sourced from PubChem (CID 70712410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).