(2S,5R)-2-tert-butyl-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one

C11H20N2O — CID 158058958

IUPAC(2S,5R)-2-tert-butyl-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESCN1C(=O)N2C[C@H]1CC[C@H]2C(C)(C)C
InChIInChI=1S/C11H20N2O/c1-11(2,3)9-6-5-8-7-13(9)10(14)12(8)4/h8-9H,5-7H2,1-4H3/t8-,9+/m1/s1
InChIKeyNFRXIEMXMCRXFL-BDAKNGLRSA-N
MW196.29 g/mol
LogP1.93
Rot. Bonds

About (2S,5R)-2-tert-butyl-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one

(2S,5R)-2-tert-butyl-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 158058958) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is (2S,5R)-2-tert-butyl-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(2S,5R)-2-tert-butyl-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID158058958
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name(2S,5R)-2-tert-butyl-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESCN1C(=O)N2C[C@H]1CC[C@H]2C(C)(C)C
InChIInChI=1S/C11H20N2O/c1-11(2,3)9-6-5-8-7-13(9)10(14)12(8)4/h8-9H,5-7H2,1-4H3/t8-,9+/m1/s1
InChIKeyNFRXIEMXMCRXFL-BDAKNGLRSA-N
XLogP1.93
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-tert-butyl-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (2S,5R)-2-tert-butyl-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one (CID 158058958) is (2S,5R)-2-tert-butyl-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (2S,5R)-2-tert-butyl-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (2S,5R)-2-tert-butyl-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one is CN1C(=O)N2C[C@H]1CC[C@H]2C(C)(C)C.
What is the InChIKey of (2S,5R)-2-tert-butyl-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is NFRXIEMXMCRXFL-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H20N2O/c1-11(2,3)9-6-5-8-7-13(9)10(14)12(8)4/h8-9H,5-7H2,1-4H3/t8-,9+/m1/s1.
What are the key properties of (2S,5R)-2-tert-butyl-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one?
(2S,5R)-2-tert-butyl-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 196.29 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-tert-butyl-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 158058958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).