1-[(1R,5S)-8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]prop-2-en-1-one

C13H22N2O — CID 156665569

IUPAC1-[(1R,5S)-8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H]2CC[C@@H](C1)N2C(C)(C)C
InChIInChI=1S/C13H22N2O/c1-5-12(16)14-8-10-6-7-11(9-14)15(10)13(2,3)4/h5,10-11H,1,6-9H2,2-4H3/t10-,11+
InChIKeyPETZXQLRUGALGN-PHIMTYICSA-N
MW222.33 g/mol
LogP1.65
Rot. Bonds1

About 1-[(1R,5S)-8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]prop-2-en-1-one

1-[(1R,5S)-8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]prop-2-en-1-one (PubChem CID 156665569) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-[(1R,5S)-8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1R,5S)-8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]prop-2-en-1-one
PubChem CID156665569
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-[(1R,5S)-8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H]2CC[C@@H](C1)N2C(C)(C)C
InChIInChI=1S/C13H22N2O/c1-5-12(16)14-8-10-6-7-11(9-14)15(10)13(2,3)4/h5,10-11H,1,6-9H2,2-4H3/t10-,11+
InChIKeyPETZXQLRUGALGN-PHIMTYICSA-N
XLogP1.65
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]prop-2-en-1-one?
The IUPAC name of 1-[(1R,5S)-8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]prop-2-en-1-one (CID 156665569) is 1-[(1R,5S)-8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1R,5S)-8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(1R,5S)-8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H]2CC[C@@H](C1)N2C(C)(C)C.
What is the InChIKey of 1-[(1R,5S)-8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]prop-2-en-1-one?
The InChIKey is PETZXQLRUGALGN-PHIMTYICSA-N. The full InChI is InChI=1S/C13H22N2O/c1-5-12(16)14-8-10-6-7-11(9-14)15(10)13(2,3)4/h5,10-11H,1,6-9H2,2-4H3/t10-,11+.
What are the key properties of 1-[(1R,5S)-8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]prop-2-en-1-one?
1-[(1R,5S)-8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]prop-2-en-1-one has a molecular weight of 222.33 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]prop-2-en-1-one is sourced from PubChem (CID 156665569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).