tert-butyl (1R,2S,5S)-2-(2-hydroxypropan-2-yl)-4-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C14H24N2O4 — CID 169315705

IUPACtert-butyl (1R,2S,5S)-2-(2-hydroxypropan-2-yl)-4-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C(=O)N[C@@H]2C(C)(C)O
InChIInChI=1S/C14H24N2O4/c1-13(2,3)20-12(18)16-8-6-7-9(16)11(17)15-10(8)14(4,5)19/h8-10,19H,6-7H2,1-5H3,(H,15,17)/t8-,9+,10+/m1/s1
InChIKeyMOERLKHYYZRYMW-UTLUCORTSA-N
MW284.36 g/mol
LogP1.02
Rot. Bonds1

About tert-butyl (1R,2S,5S)-2-(2-hydroxypropan-2-yl)-4-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,2S,5S)-2-(2-hydroxypropan-2-yl)-4-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 169315705) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is tert-butyl (1R,2S,5S)-2-(2-hydroxypropan-2-yl)-4-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,5S)-2-(2-hydroxypropan-2-yl)-4-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID169315705
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Nametert-butyl (1R,2S,5S)-2-(2-hydroxypropan-2-yl)-4-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C(=O)N[C@@H]2C(C)(C)O
InChIInChI=1S/C14H24N2O4/c1-13(2,3)20-12(18)16-8-6-7-9(16)11(17)15-10(8)14(4,5)19/h8-10,19H,6-7H2,1-5H3,(H,15,17)/t8-,9+,10+/m1/s1
InChIKeyMOERLKHYYZRYMW-UTLUCORTSA-N
XLogP1.02
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1R,2S,5S)-2-(2-hydroxypropan-2-yl)-4-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

8-O-tert-butyl 2-O-ethyl (1R,2S,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 169315198
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
tert-butyl 6-oxo-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 138754833
tert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 71724109
tert-butyl (1R,5S)-2-sulfanylidene-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 90415957
tert-butyl (1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 78318392
tert-butyl (1S,4R)-2-iodo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 153386486
tert-butyl (1S,5S)-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 86811260
tert-butyl (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-3-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 11290241
8-O-tert-butyl 6-O-methyl (1S,5S,6R)-2-oxo-8-azabicyclo[3.2.1]octane-6,8-dicarboxylate
CID 124518300
(3R)-2-methyl-1-[(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 67874138

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,5S)-2-(2-hydroxypropan-2-yl)-4-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,2S,5S)-2-(2-hydroxypropan-2-yl)-4-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 169315705) is tert-butyl (1R,2S,5S)-2-(2-hydroxypropan-2-yl)-4-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,5S)-2-(2-hydroxypropan-2-yl)-4-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,5S)-2-(2-hydroxypropan-2-yl)-4-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C(=O)N[C@@H]2C(C)(C)O.
What is the InChIKey of tert-butyl (1R,2S,5S)-2-(2-hydroxypropan-2-yl)-4-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is MOERLKHYYZRYMW-UTLUCORTSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-13(2,3)20-12(18)16-8-6-7-9(16)11(17)15-10(8)14(4,5)19/h8-10,19H,6-7H2,1-5H3,(H,15,17)/t8-,9+,10+/m1/s1.
What are the key properties of tert-butyl (1R,2S,5S)-2-(2-hydroxypropan-2-yl)-4-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,2S,5S)-2-(2-hydroxypropan-2-yl)-4-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 284.36 g/mol, XLogP of 1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,5S)-2-(2-hydroxypropan-2-yl)-4-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 169315705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).