ethyl 4-[(1S,6R)-2-oxo-3-azabicyclo[4.1.0]heptan-3-yl]benzoate

C15H17NO3 — CID 70231499

IUPACethyl 4-[(1S,6R)-2-oxo-3-azabicyclo[4.1.0]heptan-3-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CC[C@H]3C[C@@H]3C2=O)cc1
InChIInChI=1S/C15H17NO3/c1-2-19-15(18)10-3-5-12(6-4-10)16-8-7-11-9-13(11)14(16)17/h3-6,11,13H,2,7-9H2,1H3/t11-,13-/m0/s1
InChIKeyLFTLGDHQKCOXJX-AAEUAGOBSA-N
MW259.31 g/mol
LogP2.24
Rot. Bonds3

About ethyl 4-[(1S,6R)-2-oxo-3-azabicyclo[4.1.0]heptan-3-yl]benzoate

ethyl 4-[(1S,6R)-2-oxo-3-azabicyclo[4.1.0]heptan-3-yl]benzoate (PubChem CID 70231499) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethyl 4-[(1S,6R)-2-oxo-3-azabicyclo[4.1.0]heptan-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1S,6R)-2-oxo-3-azabicyclo[4.1.0]heptan-3-yl]benzoate
PubChem CID70231499
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Nameethyl 4-[(1S,6R)-2-oxo-3-azabicyclo[4.1.0]heptan-3-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CC[C@H]3C[C@@H]3C2=O)cc1
InChIInChI=1S/C15H17NO3/c1-2-19-15(18)10-3-5-12(6-4-10)16-8-7-11-9-13(11)14(16)17/h3-6,11,13H,2,7-9H2,1H3/t11-,13-/m0/s1
InChIKeyLFTLGDHQKCOXJX-AAEUAGOBSA-N
XLogP2.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[(1S,6R)-2-oxo-3-azabicyclo[4.1.0]heptan-3-yl]benzoate with MolForge

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Related Compounds

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ethyl 4-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 124724602
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ethyl 4-(4-methylsulfonylpiperazin-1-yl)benzoate
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ethyl 4-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoate
CID 138984880
ethyl 3-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 60565902
ethyl 4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]benzoate
CID 14809103
ethyl 1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylate;1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylic acid
CID 158323531

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1S,6R)-2-oxo-3-azabicyclo[4.1.0]heptan-3-yl]benzoate?
The IUPAC name of ethyl 4-[(1S,6R)-2-oxo-3-azabicyclo[4.1.0]heptan-3-yl]benzoate (CID 70231499) is ethyl 4-[(1S,6R)-2-oxo-3-azabicyclo[4.1.0]heptan-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[(1S,6R)-2-oxo-3-azabicyclo[4.1.0]heptan-3-yl]benzoate?
The canonical SMILES for ethyl 4-[(1S,6R)-2-oxo-3-azabicyclo[4.1.0]heptan-3-yl]benzoate is CCOC(=O)c1ccc(N2CC[C@H]3C[C@@H]3C2=O)cc1.
What is the InChIKey of ethyl 4-[(1S,6R)-2-oxo-3-azabicyclo[4.1.0]heptan-3-yl]benzoate?
The InChIKey is LFTLGDHQKCOXJX-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H17NO3/c1-2-19-15(18)10-3-5-12(6-4-10)16-8-7-11-9-13(11)14(16)17/h3-6,11,13H,2,7-9H2,1H3/t11-,13-/m0/s1.
What are the key properties of ethyl 4-[(1S,6R)-2-oxo-3-azabicyclo[4.1.0]heptan-3-yl]benzoate?
ethyl 4-[(1S,6R)-2-oxo-3-azabicyclo[4.1.0]heptan-3-yl]benzoate has a molecular weight of 259.31 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1S,6R)-2-oxo-3-azabicyclo[4.1.0]heptan-3-yl]benzoate is sourced from PubChem (CID 70231499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).