8-benzyl-4-(3,3-dimethylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

C21H30N2O4 — CID 75360560

IUPAC8-benzyl-4-(3,3-dimethylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)(C)CC(=O)N1C(C(=O)O)COC12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C21H30N2O4/c1-20(2,3)13-18(24)23-17(19(25)26)15-27-21(23)9-11-22(12-10-21)14-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3,(H,25,26)
InChIKeyWUQWOAQESDDNMH-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.73
Rot. Bonds4

About 8-benzyl-4-(3,3-dimethylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

8-benzyl-4-(3,3-dimethylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 75360560) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 8-benzyl-4-(3,3-dimethylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-benzyl-4-(3,3-dimethylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID75360560
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name8-benzyl-4-(3,3-dimethylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)(C)CC(=O)N1C(C(=O)O)COC12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C21H30N2O4/c1-20(2,3)13-18(24)23-17(19(25)26)15-27-21(23)9-11-22(12-10-21)14-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3,(H,25,26)
InChIKeyWUQWOAQESDDNMH-UHFFFAOYSA-N
XLogP2.73
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-8-benzyl-4-(2-methoxyacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658677
8-benzyl-4-(3-phenylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360563
(3S)-8-benzyl-4-heptanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658658
(3S)-8-benzyl-4-nonanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 98109717
(3S)-8-benzyl-4-[2-(4-methoxyphenyl)acetyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658628
8-benzyl-4-(2-methylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360591
(3S)-8-benzyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658630
(3S)-8-benzyl-4-(3,5-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658691
(3R)-8-benzyl-4-(pyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658672
(3R)-8-benzyl-4-[4-(dimethylamino)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658706
(3S)-4-(2-phenylacetyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658290
(3S)-8-benzyl-4-(3,4-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658695

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-4-(3,3-dimethylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-benzyl-4-(3,3-dimethylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 75360560) is 8-benzyl-4-(3,3-dimethylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-benzyl-4-(3,3-dimethylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-benzyl-4-(3,3-dimethylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is CC(C)(C)CC(=O)N1C(C(=O)O)COC12CCN(Cc1ccccc1)CC2.
What is the InChIKey of 8-benzyl-4-(3,3-dimethylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is WUQWOAQESDDNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-20(2,3)13-18(24)23-17(19(25)26)15-27-21(23)9-11-22(12-10-21)14-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3,(H,25,26).
What are the key properties of 8-benzyl-4-(3,3-dimethylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-benzyl-4-(3,3-dimethylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 374.48 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-4-(3,3-dimethylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 75360560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).