2,2-dimethylpropyl (1S,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate

C12H22N2O2 — CID 125117214

IUPAC2,2-dimethylpropyl (1S,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
SMILESCC(C)(C)COC(=O)N1CC[C@H]2CN[C@@H]2C1
InChIInChI=1S/C12H22N2O2/c1-12(2,3)8-16-11(15)14-5-4-9-6-13-10(9)7-14/h9-10,13H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyRLOYSVWUHHDAHV-VHSXEESVSA-N
MW226.32 g/mol
LogP1.46
Rot. Bonds1

About 2,2-dimethylpropyl (1S,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate

2,2-dimethylpropyl (1S,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 125117214) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2,2-dimethylpropyl (1S,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl (1S,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
PubChem CID125117214
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name2,2-dimethylpropyl (1S,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
SMILESCC(C)(C)COC(=O)N1CC[C@H]2CN[C@@H]2C1
InChIInChI=1S/C12H22N2O2/c1-12(2,3)8-16-11(15)14-5-4-9-6-13-10(9)7-14/h9-10,13H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyRLOYSVWUHHDAHV-VHSXEESVSA-N
XLogP1.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethylpropyl (1S,6R)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 125117212
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
2,2-dimethylpropyl piperazine-1-carboxylate
CID 68583868
2-trimethylsilylethyl (4aR,8aR)-2,3,4,4a,5,6,8,8a-octahydro-1H-1,7-naphthyridine-7-carboxylate
CID 164554342
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
2,2-dimethylpropyl 4-tert-butylpiperazine-1-carboxylate
CID 159012212
2,2,2-trifluoroethyl 3-methylpyrrolidine-1-carboxylate
CID 62734498
3,8-diazabicyclo[4.2.0]octan-3-yl-(3-methoxy-1,2-oxazol-5-yl)methanone
CID 68601554
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 3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl 8-(2-phenylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 159040452

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (1S,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of 2,2-dimethylpropyl (1S,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate (CID 125117214) is 2,2-dimethylpropyl (1S,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl (1S,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl (1S,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate is CC(C)(C)COC(=O)N1CC[C@H]2CN[C@@H]2C1.
What is the InChIKey of 2,2-dimethylpropyl (1S,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is RLOYSVWUHHDAHV-VHSXEESVSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-12(2,3)8-16-11(15)14-5-4-9-6-13-10(9)7-14/h9-10,13H,4-8H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of 2,2-dimethylpropyl (1S,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
2,2-dimethylpropyl (1S,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl (1S,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 125117214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).