ethyl (1S,6S)-3-oxa-7-azabicyclo[4.1.0]heptane-7-carboxylate

C8H13NO3 — CID 134880807

IUPACethyl (1S,6S)-3-oxa-7-azabicyclo[4.1.0]heptane-7-carboxylate
SMILESCCOC(=O)N1[C@@H]2COCC[C@@H]21
InChIInChI=1S/C8H13NO3/c1-2-12-8(10)9-6-3-4-11-5-7(6)9/h6-7H,2-5H2,1H3/t6-,7+,9?/m0/s1
InChIKeyJVKUXIMKJNUZLU-PMDVUHRTSA-N
MW171.20 g/mol
LogP0.62
Rot. Bonds1

About ethyl (1S,6S)-3-oxa-7-azabicyclo[4.1.0]heptane-7-carboxylate

ethyl (1S,6S)-3-oxa-7-azabicyclo[4.1.0]heptane-7-carboxylate (PubChem CID 134880807) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is ethyl (1S,6S)-3-oxa-7-azabicyclo[4.1.0]heptane-7-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6S)-3-oxa-7-azabicyclo[4.1.0]heptane-7-carboxylate
PubChem CID134880807
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameethyl (1S,6S)-3-oxa-7-azabicyclo[4.1.0]heptane-7-carboxylate
SMILESCCOC(=O)N1[C@@H]2COCC[C@@H]21
InChIInChI=1S/C8H13NO3/c1-2-12-8(10)9-6-3-4-11-5-7(6)9/h6-7H,2-5H2,1H3/t6-,7+,9?/m0/s1
InChIKeyJVKUXIMKJNUZLU-PMDVUHRTSA-N
XLogP0.62
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6S)-3-oxa-7-azabicyclo[4.1.0]heptane-7-carboxylate?
The IUPAC name of ethyl (1S,6S)-3-oxa-7-azabicyclo[4.1.0]heptane-7-carboxylate (CID 134880807) is ethyl (1S,6S)-3-oxa-7-azabicyclo[4.1.0]heptane-7-carboxylate.
What is the SMILES notation for ethyl (1S,6S)-3-oxa-7-azabicyclo[4.1.0]heptane-7-carboxylate?
The canonical SMILES for ethyl (1S,6S)-3-oxa-7-azabicyclo[4.1.0]heptane-7-carboxylate is CCOC(=O)N1[C@@H]2COCC[C@@H]21.
What is the InChIKey of ethyl (1S,6S)-3-oxa-7-azabicyclo[4.1.0]heptane-7-carboxylate?
The InChIKey is JVKUXIMKJNUZLU-PMDVUHRTSA-N. The full InChI is InChI=1S/C8H13NO3/c1-2-12-8(10)9-6-3-4-11-5-7(6)9/h6-7H,2-5H2,1H3/t6-,7+,9?/m0/s1.
What are the key properties of ethyl (1S,6S)-3-oxa-7-azabicyclo[4.1.0]heptane-7-carboxylate?
ethyl (1S,6S)-3-oxa-7-azabicyclo[4.1.0]heptane-7-carboxylate has a molecular weight of 171.20 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6S)-3-oxa-7-azabicyclo[4.1.0]heptane-7-carboxylate is sourced from PubChem (CID 134880807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).