tert-butyl (1S,6R)-3,7-diazabicyclo[4.1.0]heptane-3-carboxylate

C10H18N2O2 — CID 124510040

IUPACtert-butyl (1S,6R)-3,7-diazabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2N[C@H]2C1
InChIInChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-5-4-7-8(6-12)11-7/h7-8,11H,4-6H2,1-3H3/t7-,8+/m1/s1
InChIKeyZKVNKUWJMSOPPL-SFYZADRCSA-N
MW198.27 g/mol
LogP0.97
Rot. Bonds

About tert-butyl (1S,6R)-3,7-diazabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl (1S,6R)-3,7-diazabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 124510040) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is tert-butyl (1S,6R)-3,7-diazabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,6R)-3,7-diazabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID124510040
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Nametert-butyl (1S,6R)-3,7-diazabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2N[C@H]2C1
InChIInChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-5-4-7-8(6-12)11-7/h7-8,11H,4-6H2,1-3H3/t7-,8+/m1/s1
InChIKeyZKVNKUWJMSOPPL-SFYZADRCSA-N
XLogP0.97
TPSA51.48 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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl (1S,6S)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 98052851
tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545173
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 (4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine-6-carboxylate
CID 71305999
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl 3,3-difluoro-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate
CID 135394709
tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124704176
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6R)-3,7-diazabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl (1S,6R)-3,7-diazabicyclo[4.1.0]heptane-3-carboxylate (CID 124510040) is tert-butyl (1S,6R)-3,7-diazabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,6R)-3,7-diazabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,6R)-3,7-diazabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]2N[C@H]2C1.
What is the InChIKey of tert-butyl (1S,6R)-3,7-diazabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is ZKVNKUWJMSOPPL-SFYZADRCSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-5-4-7-8(6-12)11-7/h7-8,11H,4-6H2,1-3H3/t7-,8+/m1/s1.
What are the key properties of tert-butyl (1S,6R)-3,7-diazabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl (1S,6R)-3,7-diazabicyclo[4.1.0]heptane-3-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,6R)-3,7-diazabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 124510040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).