3-[(2,10-dimethyl-1,9-dioxa-4-azaspiro[5.5]undecane-4-carbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid

C17H26N2O5 — CID 166261114

IUPAC3-[(2,10-dimethyl-1,9-dioxa-4-azaspiro[5.5]undecane-4-carbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCC1CC2(CCO1)CN(C(=O)NC13CC(C(=O)O)(C1)C3)CC(C)O2
InChIInChI=1S/C17H26N2O5/c1-11-5-17(3-4-23-11)10-19(6-12(2)24-17)14(22)18-16-7-15(8-16,9-16)13(20)21/h11-12H,3-10H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyAIUZNLHLMYREFK-UHFFFAOYSA-N
MW338.40 g/mol
LogP1.36
Rot. Bonds2

About 3-[(2,10-dimethyl-1,9-dioxa-4-azaspiro[5.5]undecane-4-carbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[(2,10-dimethyl-1,9-dioxa-4-azaspiro[5.5]undecane-4-carbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 166261114) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is 3-[(2,10-dimethyl-1,9-dioxa-4-azaspiro[5.5]undecane-4-carbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2,10-dimethyl-1,9-dioxa-4-azaspiro[5.5]undecane-4-carbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID166261114
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name3-[(2,10-dimethyl-1,9-dioxa-4-azaspiro[5.5]undecane-4-carbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCC1CC2(CCO1)CN(C(=O)NC13CC(C(=O)O)(C1)C3)CC(C)O2
InChIInChI=1S/C17H26N2O5/c1-11-5-17(3-4-23-11)10-19(6-12(2)24-17)14(22)18-16-7-15(8-16,9-16)13(20)21/h11-12H,3-10H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyAIUZNLHLMYREFK-UHFFFAOYSA-N
XLogP1.36
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,10-dimethyl-1,9-dioxa-4-azaspiro[5.5]undecane-4-carbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-[(2,10-dimethyl-1,9-dioxa-4-azaspiro[5.5]undecane-4-carbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 166261114) is 3-[(2,10-dimethyl-1,9-dioxa-4-azaspiro[5.5]undecane-4-carbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-[(2,10-dimethyl-1,9-dioxa-4-azaspiro[5.5]undecane-4-carbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-[(2,10-dimethyl-1,9-dioxa-4-azaspiro[5.5]undecane-4-carbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid is CC1CC2(CCO1)CN(C(=O)NC13CC(C(=O)O)(C1)C3)CC(C)O2.
What is the InChIKey of 3-[(2,10-dimethyl-1,9-dioxa-4-azaspiro[5.5]undecane-4-carbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is AIUZNLHLMYREFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-11-5-17(3-4-23-11)10-19(6-12(2)24-17)14(22)18-16-7-15(8-16,9-16)13(20)21/h11-12H,3-10H2,1-2H3,(H,18,22)(H,20,21).
What are the key properties of 3-[(2,10-dimethyl-1,9-dioxa-4-azaspiro[5.5]undecane-4-carbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid?
3-[(2,10-dimethyl-1,9-dioxa-4-azaspiro[5.5]undecane-4-carbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 338.40 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,10-dimethyl-1,9-dioxa-4-azaspiro[5.5]undecane-4-carbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 166261114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).