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

C22H40N4O4 — CID 86222703

IUPACtert-butyl (1S,6R)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1R,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CN[C@@H]2C1.CC(C)(C)OC(=O)N1CC[C@H]2CN[C@H]2C1
InChIInChI=1S/2C11H20N2O2/c2*1-11(2,3)15-10(14)13-5-4-8-6-12-9(8)7-13/h2*8-9,12H,4-7H2,1-3H3/t2*8-,9-/m10/s1
InChIKeyMGCTTXRWIJZALV-MFBWXLJUSA-N
MW424.59 g/mol
LogP2.43
Rot. Bonds

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

tert-butyl (1S,6R)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1R,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 86222703) has the molecular formula C22H40N4O4 and a molecular weight of 424.59 g/mol. Its IUPAC name is tert-butyl (1S,6R)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1R,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,6R)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1R,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
PubChem CID86222703
Molecular FormulaC22H40N4O4
Molecular Weight424.59 g/mol
Exact Mass424.30
IUPAC Nametert-butyl (1S,6R)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1R,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CN[C@@H]2C1.CC(C)(C)OC(=O)N1CC[C@H]2CN[C@H]2C1
InChIInChI=1S/2C11H20N2O2/c2*1-11(2,3)15-10(14)13-5-4-8-6-12-9(8)7-13/h2*8-9,12H,4-7H2,1-3H3/t2*8-,9-/m10/s1
InChIKeyMGCTTXRWIJZALV-MFBWXLJUSA-N
XLogP2.43
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1S,6R)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1R,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate with MolForge

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Related Compounds

2,2-dimethylpropyl (1S,6R)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 125117212
2,2-dimethylpropyl (1S,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 125117214
tert-butyl (1S,6R)-3,7-diazabicyclo[4.1.0]heptane-3-carboxylate
CID 124510040
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 1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 57218991
tert-butyl (4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine-6-carboxylate
CID 71305999
tert-butyl 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 68729079
tert-butyl (1R,2R,6R,7R)-4,8-diazatricyclo[5.2.2.02,6]undecane-4-carboxylate
CID 125461872
tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124704176
8-benzyl-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid;tert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 160857585
tert-butyl 2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate
CID 130003318

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6R)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1R,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of tert-butyl (1S,6R)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1R,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate (CID 86222703) is tert-butyl (1S,6R)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1R,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,6R)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1R,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,6R)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1R,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2CN[C@@H]2C1.CC(C)(C)OC(=O)N1CC[C@H]2CN[C@H]2C1.
What is the InChIKey of tert-butyl (1S,6R)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1R,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is MGCTTXRWIJZALV-MFBWXLJUSA-N. The full InChI is InChI=1S/2C11H20N2O2/c2*1-11(2,3)15-10(14)13-5-4-8-6-12-9(8)7-13/h2*8-9,12H,4-7H2,1-3H3/t2*8-,9-/m10/s1.
What are the key properties of tert-butyl (1S,6R)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1R,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
tert-butyl (1S,6R)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1R,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 424.59 g/mol, XLogP of 2.43, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,6R)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1R,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 86222703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).