tert-butyl (1R,5S)-7-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

C14H24N2O3 — CID 97178628

IUPACtert-butyl (1R,5S)-7-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCCN1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H](C1)C2=O
InChIInChI=1S/C14H24N2O3/c1-5-15-6-10-8-16(9-11(7-15)12(10)17)13(18)19-14(2,3)4/h10-11H,5-9H2,1-4H3/t10-,11+
InChIKeyIHBQAHGUSUKNNA-PHIMTYICSA-N
MW268.36 g/mol
LogP1.37
Rot. Bonds1

About tert-butyl (1R,5S)-7-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl (1R,5S)-7-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 97178628) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is tert-butyl (1R,5S)-7-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-7-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID97178628
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Nametert-butyl (1R,5S)-7-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCCN1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H](C1)C2=O
InChIInChI=1S/C14H24N2O3/c1-5-15-6-10-8-16(9-11(7-15)12(10)17)13(18)19-14(2,3)4/h10-11H,5-9H2,1-4H3/t10-,11+
InChIKeyIHBQAHGUSUKNNA-PHIMTYICSA-N
XLogP1.37
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1R,5S)-7-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179
3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569422
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
tert-butyl 7-[(4-methoxyphenyl)methyl]-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129276127
tert-butyl (1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
tert-butyl (5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 87310184
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl (1S,5S)-8-oxo-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 74788389
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-7-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-7-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 97178628) is tert-butyl (1R,5S)-7-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-7-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-7-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is CCN1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H](C1)C2=O.
What is the InChIKey of tert-butyl (1R,5S)-7-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is IHBQAHGUSUKNNA-PHIMTYICSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-5-15-6-10-8-16(9-11(7-15)12(10)17)13(18)19-14(2,3)4/h10-11H,5-9H2,1-4H3/t10-,11+.
What are the key properties of tert-butyl (1R,5S)-7-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl (1R,5S)-7-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 268.36 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-7-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 97178628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).