tert-butyl (1S,2R,5S)-2-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

C13H24N2O2 — CID 129374850

IUPACtert-butyl (1S,2R,5S)-2-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESC[C@@H]1[C@@H]2CNC[C@H](C2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O2/c1-9-11-5-10(6-14-7-11)8-15(9)12(16)17-13(2,3)4/h9-11,14H,5-8H2,1-4H3/t9-,10+,11+/m1/s1
InChIKeyCSHNBDVNMQPTLV-VWYCJHECSA-N
MW240.35 g/mol
LogP1.85
Rot. Bonds

About tert-butyl (1S,2R,5S)-2-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl (1S,2R,5S)-2-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 129374850) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is tert-butyl (1S,2R,5S)-2-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,5S)-2-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID129374850
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nametert-butyl (1S,2R,5S)-2-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESC[C@@H]1[C@@H]2CNC[C@H](C2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O2/c1-9-11-5-10(6-14-7-11)8-15(9)12(16)17-13(2,3)4/h9-11,14H,5-8H2,1-4H3/t9-,10+,11+/m1/s1
InChIKeyCSHNBDVNMQPTLV-VWYCJHECSA-N
XLogP1.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1S,2R,5S)-2-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 98051561
tert-butyl 4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 83850088
tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 75534864
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070
tert-butyl (1S,5R)-2,7-diazabicyclo[3.3.1]nonane-2-carboxylate
CID 95396699
tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904
tert-butyl (1R,5R)-3,9-diazabicyclo[3.3.2]decane-9-carboxylate
CID 75360755
tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
CID 99770590
tert-butyl 3,8-diazabicyclo[4.2.1]nonane-8-carboxylate
CID 134513947
tert-butyl (6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate
CID 68748334
tert-butyl (1R,5R)-4-oxo-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 98119975
ethane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 178026408

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,5S)-2-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl (1S,2R,5S)-2-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 129374850) is tert-butyl (1S,2R,5S)-2-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,5S)-2-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,5S)-2-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is C[C@@H]1[C@@H]2CNC[C@H](C2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,2R,5S)-2-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is CSHNBDVNMQPTLV-VWYCJHECSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-9-11-5-10(6-14-7-11)8-15(9)12(16)17-13(2,3)4/h9-11,14H,5-8H2,1-4H3/t9-,10+,11+/m1/s1.
What are the key properties of tert-butyl (1S,2R,5S)-2-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl (1S,2R,5S)-2-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 240.35 g/mol, XLogP of 1.85, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2R,5S)-2-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 129374850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).