methyl (1S,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octane-1-carboxylate

C9H15NO3 — CID 130985038

IUPACmethyl (1S,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octane-1-carboxylate
SMILESCOC(=O)[C@@]12CC[C@@H](CNC1)[C@H]2O
InChIInChI=1S/C9H15NO3/c1-13-8(12)9-3-2-6(7(9)11)4-10-5-9/h6-7,10-11H,2-5H2,1H3/t6-,7+,9-/m0/s1
InChIKeyXGBFCUWTQFFYMV-OOZYFLPDSA-N
MW185.22 g/mol
LogP-0.48
Rot. Bonds1

About methyl (1S,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octane-1-carboxylate

methyl (1S,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octane-1-carboxylate (PubChem CID 130985038) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is methyl (1S,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octane-1-carboxylate
PubChem CID130985038
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namemethyl (1S,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octane-1-carboxylate
SMILESCOC(=O)[C@@]12CC[C@@H](CNC1)[C@H]2O
InChIInChI=1S/C9H15NO3/c1-13-8(12)9-3-2-6(7(9)11)4-10-5-9/h6-7,10-11H,2-5H2,1H3/t6-,7+,9-/m0/s1
InChIKeyXGBFCUWTQFFYMV-OOZYFLPDSA-N
XLogP-0.48
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-hydroxy-3-azabicyclo[3.2.1]octane-1-carboxylic acid
CID 130002685
ethyl 9-hydroxy-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 155893446
methyl (1R)-3-azabicyclo[3.1.0]hexane-1-carboxylate;hydrochloride
CID 140675446
methyl (3aS,6aR)-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-3a-carboxylate
CID 167739534
methyl 5-methyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate
CID 130001074
methyl 4-hydroxy-3-methylpiperidine-3-carboxylate
CID 66976940
trimethyl (2R,3R)-bicyclo[2.2.2]octane-1,2,3-tricarboxylate
CID 915119
methyl (1S,2R,4S)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate
CID 124858995
methyl 1-[(3S)-piperidin-3-yl]cyclopropane-1-carboxylate
CID 124547745
methyl 4-oxobicyclo[3.2.0]heptane-1-carboxylate
CID 130037727
methyl 1-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate
CID 166484625
methyl (3S)-3-methoxy-5-methylpiperidine-3-carboxylate
CID 178133237

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of methyl (1S,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octane-1-carboxylate (CID 130985038) is methyl (1S,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for methyl (1S,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for methyl (1S,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octane-1-carboxylate is COC(=O)[C@@]12CC[C@@H](CNC1)[C@H]2O.
What is the InChIKey of methyl (1S,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is XGBFCUWTQFFYMV-OOZYFLPDSA-N. The full InChI is InChI=1S/C9H15NO3/c1-13-8(12)9-3-2-6(7(9)11)4-10-5-9/h6-7,10-11H,2-5H2,1H3/t6-,7+,9-/m0/s1.
What are the key properties of methyl (1S,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octane-1-carboxylate?
methyl (1S,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 185.22 g/mol, XLogP of -0.48, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 130985038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).