8-benzyl-4-(2-methylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

C20H28N2O4 — CID 75360591

IUPAC8-benzyl-4-(2-methylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCC(C)C(=O)N1C(C(=O)O)COC12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C20H28N2O4/c1-3-15(2)18(23)22-17(19(24)25)14-26-20(22)9-11-21(12-10-20)13-16-7-5-4-6-8-16/h4-8,15,17H,3,9-14H2,1-2H3,(H,24,25)
InChIKeyWBFQITNXZKBFHC-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.34
Rot. Bonds5

About 8-benzyl-4-(2-methylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

8-benzyl-4-(2-methylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 75360591) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 8-benzyl-4-(2-methylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-benzyl-4-(2-methylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID75360591
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name8-benzyl-4-(2-methylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCC(C)C(=O)N1C(C(=O)O)COC12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C20H28N2O4/c1-3-15(2)18(23)22-17(19(24)25)14-26-20(22)9-11-21(12-10-20)13-16-7-5-4-6-8-16/h4-8,15,17H,3,9-14H2,1-2H3,(H,24,25)
InChIKeyWBFQITNXZKBFHC-UHFFFAOYSA-N
XLogP2.34
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-4-(2-methylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-benzyl-4-(2-methylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 75360591) is 8-benzyl-4-(2-methylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-benzyl-4-(2-methylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-benzyl-4-(2-methylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is CCC(C)C(=O)N1C(C(=O)O)COC12CCN(Cc1ccccc1)CC2.
What is the InChIKey of 8-benzyl-4-(2-methylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is WBFQITNXZKBFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-3-15(2)18(23)22-17(19(24)25)14-26-20(22)9-11-21(12-10-20)13-16-7-5-4-6-8-16/h4-8,15,17H,3,9-14H2,1-2H3,(H,24,25).
What are the key properties of 8-benzyl-4-(2-methylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-benzyl-4-(2-methylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 360.45 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-4-(2-methylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 75360591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).