methyl (2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

C8H11NO3 — CID 11240720

IUPACmethyl (2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H]2CC(=O)N21
InChIInChI=1S/C8H11NO3/c1-12-8(11)6-3-2-5-4-7(10)9(5)6/h5-6H,2-4H2,1H3/t5-,6-/m0/s1
InChIKeyXARUTHCTRHHHFN-WDSKDSINSA-N
MW169.18 g/mol
LogP-0.08
Rot. Bonds1

About methyl (2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

methyl (2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 11240720) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is methyl (2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID11240720
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Namemethyl (2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H]2CC(=O)N21
InChIInChI=1S/C8H11NO3/c1-12-8(11)6-3-2-5-4-7(10)9(5)6/h5-6H,2-4H2,1H3/t5-,6-/m0/s1
InChIKeyXARUTHCTRHHHFN-WDSKDSINSA-N
XLogP-0.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
CID 162681171
methyl (3S,11aS)-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonine-3-carboxylate
CID 168982403
methyl (3S,8aR)-7-hydroxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
CID 162681158
methyl 6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate
CID 175920656
methyl (3S,6R,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 124661962
sodium (2R,5R)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23693817
methyl 4-hydroxy-4-(2-methoxy-2-oxoethyl)-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 11821713
methyl (3S,9S,10aR)-9-[(3-fluorocyclobutyl)amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate
CID 178108568
methyl (3S)-5-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
CID 162684072
methyl (3S,6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-1,2,3,6,7,8,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxylate
CID 168980503
2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid
CID 21245024
CID 59074453
CID 59074453

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of methyl (2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 11240720) is methyl (2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for methyl (2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for methyl (2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)[C@@H]1CC[C@H]2CC(=O)N21.
What is the InChIKey of methyl (2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is XARUTHCTRHHHFN-WDSKDSINSA-N. The full InChI is InChI=1S/C8H11NO3/c1-12-8(11)6-3-2-5-4-7(10)9(5)6/h5-6H,2-4H2,1H3/t5-,6-/m0/s1.
What are the key properties of methyl (2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
methyl (2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 169.18 g/mol, XLogP of -0.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 11240720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).