ethyl (1S,5R,6R)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylate

C8H11NO3 — CID 169274214

IUPACethyl (1S,5R,6R)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2CNC(=O)[C@@H]21
InChIInChI=1S/C8H11NO3/c1-2-12-8(11)6-4-3-9-7(10)5(4)6/h4-6H,2-3H2,1H3,(H,9,10)/t4-,5+,6-/m1/s1
InChIKeyLBUDJFWTSPWBBL-NGJCXOISSA-N
MW169.18 g/mol
LogP-0.46
Rot. Bonds2

About ethyl (1S,5R,6R)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylate

ethyl (1S,5R,6R)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 169274214) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is ethyl (1S,5R,6R)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5R,6R)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID169274214
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Nameethyl (1S,5R,6R)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2CNC(=O)[C@@H]21
InChIInChI=1S/C8H11NO3/c1-2-12-8(11)6-4-3-9-7(10)5(4)6/h4-6H,2-3H2,1H3,(H,9,10)/t4-,5+,6-/m1/s1
InChIKeyLBUDJFWTSPWBBL-NGJCXOISSA-N
XLogP-0.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S,4S)-4-methyl-2-oxopyrrolidine-3-carboxylate
CID 165064993
ethyl 4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 130007839
ethyl (4R,4aR,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-4-carboxylate
CID 6541014
ethyl 3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 66727794
ethyl 2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate
CID 22298238
ethyl (3R,4S)-5-oxo-4-phenylpyrrolidine-3-carboxylate
CID 142553766
ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 118038022
ethyl 3-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 67718407
ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate
CID 139293918
ethane;ethyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate;formic acid
CID 141179041
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
ethyl bicyclo[6.1.0]non-4-ene-9-carboxylate
CID 77425654

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5R,6R)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl (1S,5R,6R)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 169274214) is ethyl (1S,5R,6R)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl (1S,5R,6R)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl (1S,5R,6R)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)[C@@H]1[C@@H]2CNC(=O)[C@@H]21.
What is the InChIKey of ethyl (1S,5R,6R)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is LBUDJFWTSPWBBL-NGJCXOISSA-N. The full InChI is InChI=1S/C8H11NO3/c1-2-12-8(11)6-4-3-9-7(10)5(4)6/h4-6H,2-3H2,1H3,(H,9,10)/t4-,5+,6-/m1/s1.
What are the key properties of ethyl (1S,5R,6R)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
ethyl (1S,5R,6R)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 169.18 g/mol, XLogP of -0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5R,6R)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 169274214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).