3-[ethyl(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)amino]butanoic acid

C13H22N2O4 — CID 66369719

IUPAC3-[ethyl(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)amino]butanoic acid
SMILESCCN(C(=O)N1CC2CCC(C1)O2)C(C)CC(=O)O
InChIInChI=1S/C13H22N2O4/c1-3-15(9(2)6-12(16)17)13(18)14-7-10-4-5-11(8-14)19-10/h9-11H,3-8H2,1-2H3,(H,16,17)
InChIKeyCKEQATKXCMYYGW-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.15
Rot. Bonds4

About 3-[ethyl(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)amino]butanoic acid

3-[ethyl(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)amino]butanoic acid (PubChem CID 66369719) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-[ethyl(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)amino]butanoic acid
PubChem CID66369719
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name3-[ethyl(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)amino]butanoic acid
SMILESCCN(C(=O)N1CC2CCC(C1)O2)C(C)CC(=O)O
InChIInChI=1S/C13H22N2O4/c1-3-15(9(2)6-12(16)17)13(18)14-7-10-4-5-11(8-14)19-10/h9-11H,3-8H2,1-2H3,(H,16,17)
InChIKeyCKEQATKXCMYYGW-UHFFFAOYSA-N
XLogP1.15
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)amino]butanoic acid?
The IUPAC name of 3-[ethyl(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)amino]butanoic acid (CID 66369719) is 3-[ethyl(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-[ethyl(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-[ethyl(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)amino]butanoic acid is CCN(C(=O)N1CC2CCC(C1)O2)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)amino]butanoic acid?
The InChIKey is CKEQATKXCMYYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-3-15(9(2)6-12(16)17)13(18)14-7-10-4-5-11(8-14)19-10/h9-11H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 3-[ethyl(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)amino]butanoic acid?
3-[ethyl(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)amino]butanoic acid has a molecular weight of 270.33 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 66369719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).