ethyl (2S)-2-(2-oxo-7-azabicyclo[4.1.0]heptan-7-yl)propanoate

C11H17NO3 — CID 102455361

IUPACethyl (2S)-2-(2-oxo-7-azabicyclo[4.1.0]heptan-7-yl)propanoate
SMILESCCOC(=O)[C@H](C)N1C2CCCC(=O)C21
InChIInChI=1S/C11H17NO3/c1-3-15-11(14)7(2)12-8-5-4-6-9(13)10(8)12/h7-8,10H,3-6H2,1-2H3/t7-,8?,10?,12?/m0/s1
InChIKeyWWMZUZCZFSQTPW-LXEGWKEISA-N
MW211.26 g/mol
LogP0.74
Rot. Bonds3

About ethyl (2S)-2-(2-oxo-7-azabicyclo[4.1.0]heptan-7-yl)propanoate

ethyl (2S)-2-(2-oxo-7-azabicyclo[4.1.0]heptan-7-yl)propanoate (PubChem CID 102455361) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl (2S)-2-(2-oxo-7-azabicyclo[4.1.0]heptan-7-yl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(2-oxo-7-azabicyclo[4.1.0]heptan-7-yl)propanoate
PubChem CID102455361
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nameethyl (2S)-2-(2-oxo-7-azabicyclo[4.1.0]heptan-7-yl)propanoate
SMILESCCOC(=O)[C@H](C)N1C2CCCC(=O)C21
InChIInChI=1S/C11H17NO3/c1-3-15-11(14)7(2)12-8-5-4-6-9(13)10(8)12/h7-8,10H,3-6H2,1-2H3/t7-,8?,10?,12?/m0/s1
InChIKeyWWMZUZCZFSQTPW-LXEGWKEISA-N
XLogP0.74
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(2-oxo-7-azabicyclo[4.1.0]heptan-7-yl)propanoate?
The IUPAC name of ethyl (2S)-2-(2-oxo-7-azabicyclo[4.1.0]heptan-7-yl)propanoate (CID 102455361) is ethyl (2S)-2-(2-oxo-7-azabicyclo[4.1.0]heptan-7-yl)propanoate.
What is the SMILES notation for ethyl (2S)-2-(2-oxo-7-azabicyclo[4.1.0]heptan-7-yl)propanoate?
The canonical SMILES for ethyl (2S)-2-(2-oxo-7-azabicyclo[4.1.0]heptan-7-yl)propanoate is CCOC(=O)[C@H](C)N1C2CCCC(=O)C21.
What is the InChIKey of ethyl (2S)-2-(2-oxo-7-azabicyclo[4.1.0]heptan-7-yl)propanoate?
The InChIKey is WWMZUZCZFSQTPW-LXEGWKEISA-N. The full InChI is InChI=1S/C11H17NO3/c1-3-15-11(14)7(2)12-8-5-4-6-9(13)10(8)12/h7-8,10H,3-6H2,1-2H3/t7-,8?,10?,12?/m0/s1.
What are the key properties of ethyl (2S)-2-(2-oxo-7-azabicyclo[4.1.0]heptan-7-yl)propanoate?
ethyl (2S)-2-(2-oxo-7-azabicyclo[4.1.0]heptan-7-yl)propanoate has a molecular weight of 211.26 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(2-oxo-7-azabicyclo[4.1.0]heptan-7-yl)propanoate is sourced from PubChem (CID 102455361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).