tert-butyl (1S,2S,5R)-2-[(1S)-2,2,2-trideuterio-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C13H24N2O3 — CID 171099838

IUPACtert-butyl (1S,2S,5R)-2-[(1S)-2,2,2-trideuterio-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILES[2H]C([2H])([2H])[C@H](O)[C@H]1NC[C@H]2CC[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O3/c1-8(16)11-10-6-5-9(7-14-11)15(10)12(17)18-13(2,3)4/h8-11,14,16H,5-7H2,1-4H3/t8-,9+,10-,11+/m0/s1/i1D3
InChIKeyVFHJBNDFVGIHCI-GDYHEISOSA-N
MW259.36 g/mol
LogP1.11
Rot. Bonds2

About tert-butyl (1S,2S,5R)-2-[(1S)-2,2,2-trideuterio-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,2S,5R)-2-[(1S)-2,2,2-trideuterio-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171099838) has the molecular formula C13H24N2O3 and a molecular weight of 259.36 g/mol. Its IUPAC name is tert-butyl (1S,2S,5R)-2-[(1S)-2,2,2-trideuterio-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,5R)-2-[(1S)-2,2,2-trideuterio-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171099838
Molecular FormulaC13H24N2O3
Molecular Weight259.36 g/mol
Exact Mass259.20
IUPAC Nametert-butyl (1S,2S,5R)-2-[(1S)-2,2,2-trideuterio-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILES[2H]C([2H])([2H])[C@H](O)[C@H]1NC[C@H]2CC[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O3/c1-8(16)11-10-6-5-9(7-14-11)15(10)12(17)18-13(2,3)4/h8-11,14,16H,5-7H2,1-4H3/t8-,9+,10-,11+/m0/s1/i1D3
InChIKeyVFHJBNDFVGIHCI-GDYHEISOSA-N
XLogP1.11
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S,2S,5R)-2-[(1S)-2,2,2-trideuterio-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1S,5R)-2-[(1R)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171699654
tert-butyl (1S,2S,5R)-2-(2-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 174148604
tert-butyl (1R,2R,5R)-2-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 112756703
tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxalic acid
CID 175718664
tert-butyl (1R)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 118214329
tert-butyl 2-[hydroxy(methoxy)methyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 146201694
tert-butyl (1S,2R,5S)-2-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 10682308
tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97290213
tert-butyl 2-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 90442482
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl 2-methyl-5-azabicyclo[2.1.1]hexane-5-carboxylate
CID 166076980
tert-butyl (1S,2S,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]propyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176778532

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,5R)-2-[(1S)-2,2,2-trideuterio-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,2S,5R)-2-[(1S)-2,2,2-trideuterio-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171099838) is tert-butyl (1S,2S,5R)-2-[(1S)-2,2,2-trideuterio-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,5R)-2-[(1S)-2,2,2-trideuterio-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,5R)-2-[(1S)-2,2,2-trideuterio-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is [2H]C([2H])([2H])[C@H](O)[C@H]1NC[C@H]2CC[C@@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,2S,5R)-2-[(1S)-2,2,2-trideuterio-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is VFHJBNDFVGIHCI-GDYHEISOSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-8(16)11-10-6-5-9(7-14-11)15(10)12(17)18-13(2,3)4/h8-11,14,16H,5-7H2,1-4H3/t8-,9+,10-,11+/m0/s1/i1D3.
What are the key properties of tert-butyl (1S,2S,5R)-2-[(1S)-2,2,2-trideuterio-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,2S,5R)-2-[(1S)-2,2,2-trideuterio-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 259.36 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,5R)-2-[(1S)-2,2,2-trideuterio-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171099838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).