6-O-tert-butyl 7-O-ethyl (1S,5S,7R)-3,6-diazabicyclo[3.2.1]octane-6,7-dicarboxylate

C14H24N2O4 — CID 163335435

IUPAC6-O-tert-butyl 7-O-ethyl (1S,5S,7R)-3,6-diazabicyclo[3.2.1]octane-6,7-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CNC[C@H](C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O4/c1-5-19-12(17)11-9-6-10(8-15-7-9)16(11)13(18)20-14(2,3)4/h9-11,15H,5-8H2,1-4H3/t9-,10-,11+/m0/s1
InChIKeyIMALXXQBKVAKSL-GARJFASQSA-N
MW284.36 g/mol
LogP1.15
Rot. Bonds2

About 6-O-tert-butyl 7-O-ethyl (1S,5S,7R)-3,6-diazabicyclo[3.2.1]octane-6,7-dicarboxylate

6-O-tert-butyl 7-O-ethyl (1S,5S,7R)-3,6-diazabicyclo[3.2.1]octane-6,7-dicarboxylate (PubChem CID 163335435) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is 6-O-tert-butyl 7-O-ethyl (1S,5S,7R)-3,6-diazabicyclo[3.2.1]octane-6,7-dicarboxylate.

Molecular Properties

Compound Name6-O-tert-butyl 7-O-ethyl (1S,5S,7R)-3,6-diazabicyclo[3.2.1]octane-6,7-dicarboxylate
PubChem CID163335435
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Name6-O-tert-butyl 7-O-ethyl (1S,5S,7R)-3,6-diazabicyclo[3.2.1]octane-6,7-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CNC[C@H](C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O4/c1-5-19-12(17)11-9-6-10(8-15-7-9)16(11)13(18)20-14(2,3)4/h9-11,15H,5-8H2,1-4H3/t9-,10-,11+/m0/s1
InChIKeyIMALXXQBKVAKSL-GARJFASQSA-N
XLogP1.15
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-O-tert-butyl 7-O-ethyl (1S,5S,7R)-3,6-diazabicyclo[3.2.1]octane-6,7-dicarboxylate with MolForge

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Related Compounds

2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 67275908
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 69014564
2-O-tert-butyl 3-O-ethyl 5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 144701021
tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride
CID 71721058
2-O-tert-butyl 3-O-ethyl (1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 10891284
2-O-tert-butyl 3-O-ethyl (3R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58405350
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 21339072
1-O-tert-butyl 2-O-ethyl (2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1,2-dicarboxylate
CID 59745550
2-O-tert-butyl 3-O-ethyl (1S,3S,4R)-2-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 12042938
6-O-tert-butyl 7-O-ethyl (1R,3S,4S,5S,7S)-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
CID 130252844
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
CID 130774390
ethyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrolidine-3-carboxylate
CID 71305550

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 7-O-ethyl (1S,5S,7R)-3,6-diazabicyclo[3.2.1]octane-6,7-dicarboxylate?
The IUPAC name of 6-O-tert-butyl 7-O-ethyl (1S,5S,7R)-3,6-diazabicyclo[3.2.1]octane-6,7-dicarboxylate (CID 163335435) is 6-O-tert-butyl 7-O-ethyl (1S,5S,7R)-3,6-diazabicyclo[3.2.1]octane-6,7-dicarboxylate.
What is the SMILES notation for 6-O-tert-butyl 7-O-ethyl (1S,5S,7R)-3,6-diazabicyclo[3.2.1]octane-6,7-dicarboxylate?
The canonical SMILES for 6-O-tert-butyl 7-O-ethyl (1S,5S,7R)-3,6-diazabicyclo[3.2.1]octane-6,7-dicarboxylate is CCOC(=O)[C@H]1[C@@H]2CNC[C@H](C2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 6-O-tert-butyl 7-O-ethyl (1S,5S,7R)-3,6-diazabicyclo[3.2.1]octane-6,7-dicarboxylate?
The InChIKey is IMALXXQBKVAKSL-GARJFASQSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-5-19-12(17)11-9-6-10(8-15-7-9)16(11)13(18)20-14(2,3)4/h9-11,15H,5-8H2,1-4H3/t9-,10-,11+/m0/s1.
What are the key properties of 6-O-tert-butyl 7-O-ethyl (1S,5S,7R)-3,6-diazabicyclo[3.2.1]octane-6,7-dicarboxylate?
6-O-tert-butyl 7-O-ethyl (1S,5S,7R)-3,6-diazabicyclo[3.2.1]octane-6,7-dicarboxylate has a molecular weight of 284.36 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 7-O-ethyl (1S,5S,7R)-3,6-diazabicyclo[3.2.1]octane-6,7-dicarboxylate is sourced from PubChem (CID 163335435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).