tert-butyl (1S,5S)-2,6-diazabicyclo[3.2.0]heptane-6-carboxylate

C10H18N2O2 — CID 97290175

IUPACtert-butyl (1S,5S)-2,6-diazabicyclo[3.2.0]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2NCC[C@@H]21
InChIInChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-6-7-8(12)4-5-11-7/h7-8,11H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyBDVMAANWMDTLFP-YUMQZZPRSA-N
MW198.27 g/mol
LogP0.97
Rot. Bonds

About tert-butyl (1S,5S)-2,6-diazabicyclo[3.2.0]heptane-6-carboxylate

tert-butyl (1S,5S)-2,6-diazabicyclo[3.2.0]heptane-6-carboxylate (PubChem CID 97290175) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is tert-butyl (1S,5S)-2,6-diazabicyclo[3.2.0]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5S)-2,6-diazabicyclo[3.2.0]heptane-6-carboxylate
PubChem CID97290175
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Nametert-butyl (1S,5S)-2,6-diazabicyclo[3.2.0]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2NCC[C@@H]21
InChIInChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-6-7-8(12)4-5-11-7/h7-8,11H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyBDVMAANWMDTLFP-YUMQZZPRSA-N
XLogP0.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (1S,6S)-2,7-diazabicyclo[4.2.0]octane-7-carboxylate
CID 97110879
tert-butyl 2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine-4-carboxylate
CID 118488087
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxaline-1-carboxylate
CID 58110345
tert-butyl (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 86332351
tert-butyl (2R,5R)-2,5-dicyclopropylpiperazine-1-carboxylate
CID 95396444
tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;hydrochloride
CID 134819080
tert-butyl 8-methyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine-5-carboxylate
CID 82667287
tert-butyl 4-hydroxy-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 130204248
tert-butyl (3aR,6S,6aS)-6-phenoxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67891438
(4aR,6S,8aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxylic acid
CID 124710694
tert-butyl 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 68729079
(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-4-carboxylic acid
CID 124710107

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5S)-2,6-diazabicyclo[3.2.0]heptane-6-carboxylate?
The IUPAC name of tert-butyl (1S,5S)-2,6-diazabicyclo[3.2.0]heptane-6-carboxylate (CID 97290175) is tert-butyl (1S,5S)-2,6-diazabicyclo[3.2.0]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl (1S,5S)-2,6-diazabicyclo[3.2.0]heptane-6-carboxylate?
The canonical SMILES for tert-butyl (1S,5S)-2,6-diazabicyclo[3.2.0]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2NCC[C@@H]21.
What is the InChIKey of tert-butyl (1S,5S)-2,6-diazabicyclo[3.2.0]heptane-6-carboxylate?
The InChIKey is BDVMAANWMDTLFP-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-6-7-8(12)4-5-11-7/h7-8,11H,4-6H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of tert-butyl (1S,5S)-2,6-diazabicyclo[3.2.0]heptane-6-carboxylate?
tert-butyl (1S,5S)-2,6-diazabicyclo[3.2.0]heptane-6-carboxylate has a molecular weight of 198.27 g/mol, XLogP of 0.97, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5S)-2,6-diazabicyclo[3.2.0]heptane-6-carboxylate is sourced from PubChem (CID 97290175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).