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

C13H24N2O3 — CID 171699654

IUPACtert-butyl (1S,5R)-2-[(1R)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESC[C@@H](O)C1NC[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?/m1/s1
InChIKeyVFHJBNDFVGIHCI-NFLHVTIKSA-N
MW256.35 g/mol
LogP1.11
Rot. Bonds1

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

tert-butyl (1S,5R)-2-[(1R)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171699654) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is tert-butyl (1S,5R)-2-[(1R)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-2-[(1R)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171699654
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nametert-butyl (1S,5R)-2-[(1R)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESC[C@@H](O)C1NC[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?/m1/s1
InChIKeyVFHJBNDFVGIHCI-NFLHVTIKSA-N
XLogP1.11
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl (1S,2S,5R)-2-[(1S)-2,2-difluoro-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167494865
tert-butyl (1S,2S,5R)-2-[(1R)-2,2-difluoro-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167494896
(1S,2S,5R)-2-[(1S)-2,2-difluoro-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 170305427
(1S,2S,5R)-2-(2,2-difluoro-1-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 170305431
(1R,2R,5S)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 170357033
(1R,2S,5S)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 170357158
(1R,2S,5S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 170357222
tert-butyl (1R,2R,5S)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170594583
tert-butyl (1R,2S,5S)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170594650
tert-butyl (1R,2S,5S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170594752
tert-butyl (1S,2S,5R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170677266
tert-butyl (1S,2S,5R)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170677414

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-2-[(1R)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-2-[(1R)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171699654) is tert-butyl (1S,5R)-2-[(1R)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-2-[(1R)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-2-[(1R)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C[C@@H](O)C1NC[C@H]2CC[C@@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,5R)-2-[(1R)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is VFHJBNDFVGIHCI-NFLHVTIKSA-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?/m1/s1.
What are the key properties of tert-butyl (1S,5R)-2-[(1R)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-2-[(1R)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 256.35 g/mol, XLogP of 1.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-2-[(1R)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171699654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).