8-O-tert-butyl 2-O-ethyl (1R,2S,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylate

C14H22N2O5 — CID 169315198

IUPAC8-O-tert-butyl 2-O-ethyl (1R,2S,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylate
SMILESCCOC(=O)[C@H]1NC(=O)[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O5/c1-5-20-12(18)10-8-6-7-9(11(17)15-10)16(8)13(19)21-14(2,3)4/h8-10H,5-7H2,1-4H3,(H,15,17)/t8-,9+,10+/m1/s1
InChIKeyYKLMCYGEWCAGCI-UTLUCORTSA-N
MW298.34 g/mol
LogP0.82
Rot. Bonds2

About 8-O-tert-butyl 2-O-ethyl (1R,2S,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylate

8-O-tert-butyl 2-O-ethyl (1R,2S,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylate (PubChem CID 169315198) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is 8-O-tert-butyl 2-O-ethyl (1R,2S,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 2-O-ethyl (1R,2S,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylate
PubChem CID169315198
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name8-O-tert-butyl 2-O-ethyl (1R,2S,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylate
SMILESCCOC(=O)[C@H]1NC(=O)[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O5/c1-5-20-12(18)10-8-6-7-9(11(17)15-10)16(8)13(19)21-14(2,3)4/h8-10H,5-7H2,1-4H3,(H,15,17)/t8-,9+,10+/m1/s1
InChIKeyYKLMCYGEWCAGCI-UTLUCORTSA-N
XLogP0.82
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (1R,2S,5S)-2-(2-hydroxypropan-2-yl)-4-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169315705
8-O-tert-butyl 2-O-ethyl 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 155921106
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 95654543
1-O-tert-butyl 2-O-ethyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 10801244
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate
CID 124561971
7-O-tert-butyl 2-O-methyl (1S,2S,4R)-3-oxo-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
CID 124583724
7-O-tert-butyl 2-O-methyl (1R,4R)-3-oxo-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
CID 126969683
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 5-sulfanylpyrrolidine-1,2-dicarboxylate
CID 150368389
2-O-tert-butyl 3-O-ethyl (3R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58405350
7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate
CID 141310617
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 69014564

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 2-O-ethyl (1R,2S,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 2-O-ethyl (1R,2S,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylate (CID 169315198) is 8-O-tert-butyl 2-O-ethyl (1R,2S,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 2-O-ethyl (1R,2S,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 2-O-ethyl (1R,2S,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylate is CCOC(=O)[C@H]1NC(=O)[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 2-O-ethyl (1R,2S,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylate?
The InChIKey is YKLMCYGEWCAGCI-UTLUCORTSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-5-20-12(18)10-8-6-7-9(11(17)15-10)16(8)13(19)21-14(2,3)4/h8-10H,5-7H2,1-4H3,(H,15,17)/t8-,9+,10+/m1/s1.
What are the key properties of 8-O-tert-butyl 2-O-ethyl (1R,2S,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylate?
8-O-tert-butyl 2-O-ethyl (1R,2S,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylate has a molecular weight of 298.34 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 2-O-ethyl (1R,2S,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylate is sourced from PubChem (CID 169315198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).