tert-butyl (1R,5R)-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate

C11H17NO3 — CID 131166758

IUPACtert-butyl (1R,5R)-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CC(=O)[C@@H]21
InChIInChI=1S/C11H17NO3/c1-11(2,3)15-10(14)12-5-4-7-6-8(13)9(7)12/h7,9H,4-6H2,1-3H3/t7-,9-/m1/s1
InChIKeyILMIVCFTQLIRIG-VXNVDRBHSA-N
MW211.26 g/mol
LogP1.58
Rot. Bonds

About tert-butyl (1R,5R)-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate

tert-butyl (1R,5R)-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 131166758) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is tert-butyl (1R,5R)-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5R)-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID131166758
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nametert-butyl (1R,5R)-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CC(=O)[C@@H]21
InChIInChI=1S/C11H17NO3/c1-11(2,3)15-10(14)12-5-4-7-6-8(13)9(7)12/h7,9H,4-6H2,1-3H3/t7-,9-/m1/s1
InChIKeyILMIVCFTQLIRIG-VXNVDRBHSA-N
XLogP1.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (1R,5S)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 86655974
tert-butyl (6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate
CID 68748334
tert-butyl 6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 160788675
tert-butyl (1S,6R)-8-oxo-3-azabicyclo[4.2.0]octane-3-carboxylate
CID 97291563
tert-butyl 5-isocyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate
CID 159535411
tert-butyl 5-cyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate
CID 138703234
tert-butyl (3aR,6aR)-1,1-dimethyl-3-oxo-3a,5,6,6a-tetrahydrooxasilolo[4,3-b]pyrrole-4-carboxylate
CID 10978576
tert-butyl (3aR,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
CID 86334648
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (2R)-2-aminoazetidine-1-carboxylate
CID 25417768
tert-butyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 67085705
ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate
CID 77134389

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R)-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,5R)-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate (CID 131166758) is tert-butyl (1R,5R)-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,5R)-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,5R)-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2CC(=O)[C@@H]21.
What is the InChIKey of tert-butyl (1R,5R)-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is ILMIVCFTQLIRIG-VXNVDRBHSA-N. The full InChI is InChI=1S/C11H17NO3/c1-11(2,3)15-10(14)12-5-4-7-6-8(13)9(7)12/h7,9H,4-6H2,1-3H3/t7-,9-/m1/s1.
What are the key properties of tert-butyl (1R,5R)-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate?
tert-butyl (1R,5R)-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5R)-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 131166758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).