tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C11H20N2O2 — CID 11435798

IUPACtert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCN1C[C@@H]2C[C@H]1CN2C(=O)OC(C)(C)C
InChIInChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-7-8-5-9(13)6-12(8)4/h8-9H,5-7H2,1-4H3/t8-,9-/m0/s1
InChIKeyVYYZBKDBMOBMBG-IUCAKERBSA-N
MW212.29 g/mol
LogP1.31
Rot. Bonds

About tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 11435798) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID11435798
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Nametert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCN1C[C@@H]2C[C@H]1CN2C(=O)OC(C)(C)C
InChIInChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-7-8-5-9(13)6-12(8)4/h8-9H,5-7H2,1-4H3/t8-,9-/m0/s1
InChIKeyVYYZBKDBMOBMBG-IUCAKERBSA-N
XLogP1.31
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 5-carbonochloridoyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 142456340
tert-butyl 5-(sulfanylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 91236475
tert-butyl (1S,4S)-5-(bicyclo[1.1.0]butane-1-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 167958617
tert-butyl 5-(2-aminopropanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 91251971
tert-butyl (1S,4S)-5-(3-hydroxypropyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 177249789
ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate
CID 69231191
tert-butyl 5-(2-amino-3,3-dimethylbutanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 76741177
ethane;1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-1-one
CID 177160887
1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one
CID 167215140
tert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 126759795
tert-butyl 2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 16638717
tert-butyl 5-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118798039

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 11435798) is tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CN1C[C@@H]2C[C@H]1CN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is VYYZBKDBMOBMBG-IUCAKERBSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-7-8-5-9(13)6-12(8)4/h8-9H,5-7H2,1-4H3/t8-,9-/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 11435798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).