tert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate

C13H19NO4 — CID 71724109

IUPACtert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CCC(=O)[C@H]1CCC2=O
InChIInChI=1S/C13H19NO4/c1-13(2,3)18-12(17)14-8-4-6-10(15)9(14)5-7-11(8)16/h8-9H,4-7H2,1-3H3/t8-,9-/m1/s1
InChIKeyBFERYOPSUVHNPN-RKDXNWHRSA-N
MW253.30 g/mol
LogP1.69
Rot. Bonds

About tert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 71724109) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is tert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID71724109
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nametert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CCC(=O)[C@H]1CCC2=O
InChIInChI=1S/C13H19NO4/c1-13(2,3)18-12(17)14-8-4-6-10(15)9(14)5-7-11(8)16/h8-9H,4-7H2,1-3H3/t8-,9-/m1/s1
InChIKeyBFERYOPSUVHNPN-RKDXNWHRSA-N
XLogP1.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-O-tert-butyl 6-O-methyl (1S,5S,6R)-2-oxo-8-azabicyclo[3.2.1]octane-6,8-dicarboxylate
CID 124518300
tert-butyl 2-methyl-6-(2-oxocyclopentyl)piperidine-1-carboxylate
CID 116685241
tert-butyl 2-methyl-6-(5-methyl-2-oxocyclohexyl)piperidine-1-carboxylate
CID 104892476
tert-butyl (2R)-2-methoxy-5-oxopyrrolidine-1-carboxylate
CID 99978734
tert-butyl 2-methyl-6-(2-oxocycloheptyl)piperidine-1-carboxylate
CID 104892473
tert-butyl (1S,5S)-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 86811260
tert-butyl (2R)-2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 124704515
tert-butyl 2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 14686213
tert-butyl 3-methyl-6-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118940554
tert-butyl 2,4-dimethyl-3-oxoazetidine-1-carboxylate
CID 135392142
tert-butyl (5R)-2-hydroxy-5-methylpyrrolidine-1-carboxylate
CID 90048538
tert-butyl 3-oxo-10-azabicyclo[4.3.1]decane-10-carboxylate
CID 171937042

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 71724109) is tert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CCC(=O)[C@H]1CCC2=O.
What is the InChIKey of tert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is BFERYOPSUVHNPN-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H19NO4/c1-13(2,3)18-12(17)14-8-4-6-10(15)9(14)5-7-11(8)16/h8-9H,4-7H2,1-3H3/t8-,9-/m1/s1.
What are the key properties of tert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.69, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 71724109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).