ethyl 5-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxylate

C9H15NO3 — CID 117045601

IUPACethyl 5-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCCOC(=O)N1CC(O)C2CC2C1
InChIInChI=1S/C9H15NO3/c1-2-13-9(12)10-4-6-3-7(6)8(11)5-10/h6-8,11H,2-5H2,1H3
InChIKeyKPAORNBLWYGDDF-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.46
Rot. Bonds1

About ethyl 5-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxylate

ethyl 5-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 117045601) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl 5-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID117045601
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl 5-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCCOC(=O)N1CC(O)C2CC2C1
InChIInChI=1S/C9H15NO3/c1-2-13-9(12)10-4-6-3-7(6)8(11)5-10/h6-8,11H,2-5H2,1H3
InChIKeyKPAORNBLWYGDDF-UHFFFAOYSA-N
XLogP0.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of ethyl 5-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 117045601) is ethyl 5-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxylate is CCOC(=O)N1CC(O)C2CC2C1.
What is the InChIKey of ethyl 5-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is KPAORNBLWYGDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-2-13-9(12)10-4-6-3-7(6)8(11)5-10/h6-8,11H,2-5H2,1H3.
What are the key properties of ethyl 5-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxylate?
ethyl 5-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 185.22 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 117045601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).