tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (3R,5S)-3,5-dimethylpiperazine-1-carboxylate

C21H40N4O4 — CID 161485974

IUPACtert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (3R,5S)-3,5-dimethylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1
InChIInChI=1S/C11H22N2O2.C10H18N2O2/c1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5;1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7/h8-9,12H,6-7H2,1-5H3;7-8,11H,4-6H2,1-3H3/t8-,9+;7-,8-/m.0/s1
InChIKeyWEZDJVOVVWYWTM-UAAPMSLZSA-N
MW412.58 g/mol
LogP2.57
Rot. Bonds

About tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (3R,5S)-3,5-dimethylpiperazine-1-carboxylate

tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (3R,5S)-3,5-dimethylpiperazine-1-carboxylate (PubChem CID 161485974) has the molecular formula C21H40N4O4 and a molecular weight of 412.58 g/mol. Its IUPAC name is tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (3R,5S)-3,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (3R,5S)-3,5-dimethylpiperazine-1-carboxylate
PubChem CID161485974
Molecular FormulaC21H40N4O4
Molecular Weight412.58 g/mol
Exact Mass412.30
IUPAC Nametert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (3R,5S)-3,5-dimethylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1
InChIInChI=1S/C11H22N2O2.C10H18N2O2/c1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5;1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7/h8-9,12H,6-7H2,1-5H3;7-8,11H,4-6H2,1-3H3/t8-,9+;7-,8-/m.0/s1
InChIKeyWEZDJVOVVWYWTM-UAAPMSLZSA-N
XLogP2.57
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (3R,5S)-3,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (3R,5S)-3,5-dimethylpiperazine-1-carboxylate (CID 161485974) is tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (3R,5S)-3,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (3R,5S)-3,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (3R,5S)-3,5-dimethylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1.
What is the InChIKey of tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (3R,5S)-3,5-dimethylpiperazine-1-carboxylate?
The InChIKey is WEZDJVOVVWYWTM-UAAPMSLZSA-N. The full InChI is InChI=1S/C11H22N2O2.C10H18N2O2/c1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5;1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7/h8-9,12H,6-7H2,1-5H3;7-8,11H,4-6H2,1-3H3/t8-,9+;7-,8-/m.0/s1.
What are the key properties of tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (3R,5S)-3,5-dimethylpiperazine-1-carboxylate?
tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (3R,5S)-3,5-dimethylpiperazine-1-carboxylate has a molecular weight of 412.58 g/mol, XLogP of 2.57, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (3R,5S)-3,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 161485974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).