tert-butyl (1S,6R)-8-oxo-3-azabicyclo[4.2.0]octane-3-carboxylate

C12H19NO3 — CID 97291563

IUPACtert-butyl (1S,6R)-8-oxo-3-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CC(=O)[C@@H]2C1
InChIInChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-5-4-8-6-10(14)9(8)7-13/h8-9H,4-7H2,1-3H3/t8-,9-/m1/s1
InChIKeyQUMADJAHTIPMBM-RKDXNWHRSA-N
MW225.29 g/mol
LogP1.83
Rot. Bonds

About tert-butyl (1S,6R)-8-oxo-3-azabicyclo[4.2.0]octane-3-carboxylate

tert-butyl (1S,6R)-8-oxo-3-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 97291563) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl (1S,6R)-8-oxo-3-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,6R)-8-oxo-3-azabicyclo[4.2.0]octane-3-carboxylate
PubChem CID97291563
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl (1S,6R)-8-oxo-3-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CC(=O)[C@@H]2C1
InChIInChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-5-4-8-6-10(14)9(8)7-13/h8-9H,4-7H2,1-3H3/t8-,9-/m1/s1
InChIKeyQUMADJAHTIPMBM-RKDXNWHRSA-N
XLogP1.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 155892275
tert-butyl (1R,5R)-6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 86327449
tert-butyl (3R)-3-cyclopentyl-4-oxopiperidine-1-carboxylate
CID 124601624
tert-butyl (4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydro-2,7-naphthyridine-2-carboxylate
CID 156559281
tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124704176
tert-butyl (3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate
CID 129407483
tert-butyl 2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate
CID 83824814
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488
tert-butyl 1-oxo-3,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridine-5-carboxylate
CID 72505578
tert-butyl (3aS)-1-oxo-3,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridine-5-carboxylate
CID 59066110
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl (4aS,6S,7R,8aR)-6,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 86338160

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6R)-8-oxo-3-azabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of tert-butyl (1S,6R)-8-oxo-3-azabicyclo[4.2.0]octane-3-carboxylate (CID 97291563) is tert-butyl (1S,6R)-8-oxo-3-azabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,6R)-8-oxo-3-azabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,6R)-8-oxo-3-azabicyclo[4.2.0]octane-3-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2CC(=O)[C@@H]2C1.
What is the InChIKey of tert-butyl (1S,6R)-8-oxo-3-azabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is QUMADJAHTIPMBM-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-5-4-8-6-10(14)9(8)7-13/h8-9H,4-7H2,1-3H3/t8-,9-/m1/s1.
What are the key properties of tert-butyl (1S,6R)-8-oxo-3-azabicyclo[4.2.0]octane-3-carboxylate?
tert-butyl (1S,6R)-8-oxo-3-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.83, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,6R)-8-oxo-3-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 97291563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).