2-(butylamino)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate

C13H23NO3 — CID 58935210

IUPAC2-(butylamino)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCCCNCCOC(=O)C1CC2CCC1O2
InChIInChI=1S/C13H23NO3/c1-2-3-6-14-7-8-16-13(15)11-9-10-4-5-12(11)17-10/h10-12,14H,2-9H2,1H3
InChIKeyKMORZBSKKGUVMB-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.49
Rot. Bonds7

About 2-(butylamino)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate

2-(butylamino)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58935210) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-(butylamino)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2-(butylamino)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58935210
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name2-(butylamino)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCCCNCCOC(=O)C1CC2CCC1O2
InChIInChI=1S/C13H23NO3/c1-2-3-6-14-7-8-16-13(15)11-9-10-4-5-12(11)17-10/h10-12,14H,2-9H2,1H3
InChIKeyKMORZBSKKGUVMB-UHFFFAOYSA-N
XLogP1.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2-(butylamino)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 58935210) is 2-(butylamino)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2-(butylamino)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2-(butylamino)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate is CCCCNCCOC(=O)C1CC2CCC1O2.
What is the InChIKey of 2-(butylamino)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is KMORZBSKKGUVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-2-3-6-14-7-8-16-13(15)11-9-10-4-5-12(11)17-10/h10-12,14H,2-9H2,1H3.
What are the key properties of 2-(butylamino)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate?
2-(butylamino)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58935210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).