(1S,5S)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1R,5R)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane;(1R,5S)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane

C40H78N6 — CID 157087416

IUPAC(1S,5S)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1R,5R)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane;(1R,5S)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane
SMILESCC(C)(C)N1C[C@@H]2CCC[C@@H]21.CC(C)(C)N1C[C@H]2CCC[C@H]21.CN1C[C@@H]2CN(C(C)(C)C)[C@@H]2C1.CN1C[C@H]2CN(C(C)(C)C)[C@H]2C1
InChIInChI=1S/2C10H20N2.2C10H19N/c2*1-10(2,3)12-6-8-5-11(4)7-9(8)12;2*1-10(2,3)11-7-8-5-4-6-9(8)11/h2*8-9H,5-7H2,1-4H3;2*8-9H,4-7H2,1-3H3/t4*8-,9-/m1010/s1
InChIKeyAEGGRMFMEWFEIO-PPPWGJSASA-N
MW643.11 g/mol
LogP6.60
Rot. Bonds

About (1S,5S)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1R,5R)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane;(1R,5S)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane

(1S,5S)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1R,5R)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane;(1R,5S)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane (PubChem CID 157087416) has the molecular formula C40H78N6 and a molecular weight of 643.11 g/mol. Its IUPAC name is (1S,5S)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1R,5R)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane;(1R,5S)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name(1S,5S)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1R,5R)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane;(1R,5S)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane
PubChem CID157087416
Molecular FormulaC40H78N6
Molecular Weight643.11 g/mol
Exact Mass642.63
IUPAC Name(1S,5S)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1R,5R)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane;(1R,5S)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane
SMILESCC(C)(C)N1C[C@@H]2CCC[C@@H]21.CC(C)(C)N1C[C@H]2CCC[C@H]21.CN1C[C@@H]2CN(C(C)(C)C)[C@@H]2C1.CN1C[C@H]2CN(C(C)(C)C)[C@H]2C1
InChIInChI=1S/2C10H20N2.2C10H19N/c2*1-10(2,3)12-6-8-5-11(4)7-9(8)12;2*1-10(2,3)11-7-8-5-4-6-9(8)11/h2*8-9H,5-7H2,1-4H3;2*8-9H,4-7H2,1-3H3/t4*8-,9-/m1010/s1
InChIKeyAEGGRMFMEWFEIO-PPPWGJSASA-N
XLogP6.60
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.11
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,5S)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1R,5R)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane;(1R,5S)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane with MolForge

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Related Compounds

(1R,5S)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane
CID 139364543
1-tert-butyl-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
CID 90337619
2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 12847769
(3aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 142336980
6-tert-butyl-8,9-di(propan-2-yl)-6-azabicyclo[3.2.2]nonane
CID 58450094
ethane;2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 91339086
1-tert-butyl-2-cyclohexylpyrrolidine
CID 155770261
2-(7-azabicyclo[4.2.0]octan-7-yl)-2-methylpropanenitrile
CID 130675993
(1S,5S)-3-methyl-3-azabicyclo[3.3.1]nonan-9-amine
CID 98086940
6-methyl-1-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 89346367
acetaldehyde;2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 143016565
(3aR,6aS)-5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 90292242

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1R,5R)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane;(1R,5S)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane?
The IUPAC name of (1S,5S)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1R,5R)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane;(1R,5S)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane (CID 157087416) is (1S,5S)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1R,5R)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane;(1R,5S)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane.
What is the SMILES notation for (1S,5S)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1R,5R)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane;(1R,5S)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane?
The canonical SMILES for (1S,5S)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1R,5R)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane;(1R,5S)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane is CC(C)(C)N1C[C@@H]2CCC[C@@H]21.CC(C)(C)N1C[C@H]2CCC[C@H]21.CN1C[C@@H]2CN(C(C)(C)C)[C@@H]2C1.CN1C[C@H]2CN(C(C)(C)C)[C@H]2C1.
What is the InChIKey of (1S,5S)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1R,5R)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane;(1R,5S)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane?
The InChIKey is AEGGRMFMEWFEIO-PPPWGJSASA-N. The full InChI is InChI=1S/2C10H20N2.2C10H19N/c2*1-10(2,3)12-6-8-5-11(4)7-9(8)12;2*1-10(2,3)11-7-8-5-4-6-9(8)11/h2*8-9H,5-7H2,1-4H3;2*8-9H,4-7H2,1-3H3/t4*8-,9-/m1010/s1.
What are the key properties of (1S,5S)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1R,5R)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane;(1R,5S)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane?
(1S,5S)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1R,5R)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane;(1R,5S)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane has a molecular weight of 643.11 g/mol, XLogP of 6.60, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1R,5R)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane;(1R,5S)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane is sourced from PubChem (CID 157087416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).