tert-butyl (1S,6R,7S)-3-oxo-2-azabicyclo[4.2.0]octane-7-carboxylate

C12H19NO3 — CID 163662786

IUPACtert-butyl (1S,6R,7S)-3-oxo-2-azabicyclo[4.2.0]octane-7-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@@H]2NC(=O)CC[C@@H]21
InChIInChI=1S/C12H19NO3/c1-12(2,3)16-11(15)8-6-9-7(8)4-5-10(14)13-9/h7-9H,4-6H2,1-3H3,(H,13,14)/t7-,8+,9+/m1/s1
InChIKeyIVVIGLKSSGTIAQ-VGMNWLOBSA-N
MW225.29 g/mol
LogP1.24
Rot. Bonds1

About tert-butyl (1S,6R,7S)-3-oxo-2-azabicyclo[4.2.0]octane-7-carboxylate

tert-butyl (1S,6R,7S)-3-oxo-2-azabicyclo[4.2.0]octane-7-carboxylate (PubChem CID 163662786) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl (1S,6R,7S)-3-oxo-2-azabicyclo[4.2.0]octane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,6R,7S)-3-oxo-2-azabicyclo[4.2.0]octane-7-carboxylate
PubChem CID163662786
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl (1S,6R,7S)-3-oxo-2-azabicyclo[4.2.0]octane-7-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@@H]2NC(=O)CC[C@@H]21
InChIInChI=1S/C12H19NO3/c1-12(2,3)16-11(15)8-6-9-7(8)4-5-10(14)13-9/h7-9H,4-6H2,1-3H3,(H,13,14)/t7-,8+,9+/m1/s1
InChIKeyIVVIGLKSSGTIAQ-VGMNWLOBSA-N
XLogP1.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 53488450
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CID 100575330
cis-(1R,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 118566012
tritert-butyl cyclohexane-1,2,4-tricarboxylate
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tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methoxy(trimethyl)silane
CID 90822079
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 91144013
tert-butyl 2,7-dioxo-1,3-diazepane-4-carboxylate
CID 170452721
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 90901644
tert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate
CID 101004944
tert-butyl 2-formylcyclobutane-1-carboxylate
CID 165438429
trans-1-O-tert-butyl 2-O-methyl (1R,2R)-cyclopentane-1,2-dicarboxylate
CID 70286212

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6R,7S)-3-oxo-2-azabicyclo[4.2.0]octane-7-carboxylate?
The IUPAC name of tert-butyl (1S,6R,7S)-3-oxo-2-azabicyclo[4.2.0]octane-7-carboxylate (CID 163662786) is tert-butyl (1S,6R,7S)-3-oxo-2-azabicyclo[4.2.0]octane-7-carboxylate.
What is the SMILES notation for tert-butyl (1S,6R,7S)-3-oxo-2-azabicyclo[4.2.0]octane-7-carboxylate?
The canonical SMILES for tert-butyl (1S,6R,7S)-3-oxo-2-azabicyclo[4.2.0]octane-7-carboxylate is CC(C)(C)OC(=O)[C@H]1C[C@@H]2NC(=O)CC[C@@H]21.
What is the InChIKey of tert-butyl (1S,6R,7S)-3-oxo-2-azabicyclo[4.2.0]octane-7-carboxylate?
The InChIKey is IVVIGLKSSGTIAQ-VGMNWLOBSA-N. The full InChI is InChI=1S/C12H19NO3/c1-12(2,3)16-11(15)8-6-9-7(8)4-5-10(14)13-9/h7-9H,4-6H2,1-3H3,(H,13,14)/t7-,8+,9+/m1/s1.
What are the key properties of tert-butyl (1S,6R,7S)-3-oxo-2-azabicyclo[4.2.0]octane-7-carboxylate?
tert-butyl (1S,6R,7S)-3-oxo-2-azabicyclo[4.2.0]octane-7-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,6R,7S)-3-oxo-2-azabicyclo[4.2.0]octane-7-carboxylate is sourced from PubChem (CID 163662786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).