methyl (1R,2R,5S)-2-hydroxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

C9H13NO4 — CID 10821848

IUPACmethyl (1R,2R,5S)-2-hydroxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)N1[C@H]2CC[C@@H]1[C@@H](O)C(=O)C2
InChIInChI=1S/C9H13NO4/c1-14-9(13)10-5-2-3-6(10)8(12)7(11)4-5/h5-6,8,12H,2-4H2,1H3/t5-,6+,8+/m0/s1
InChIKeyXYURERDHUOQNJW-SHYZEUOFSA-N
MW199.21 g/mol
LogP-0.08
Rot. Bonds

About methyl (1R,2R,5S)-2-hydroxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

methyl (1R,2R,5S)-2-hydroxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 10821848) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is methyl (1R,2R,5S)-2-hydroxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5S)-2-hydroxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID10821848
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Namemethyl (1R,2R,5S)-2-hydroxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)N1[C@H]2CC[C@@H]1[C@@H](O)C(=O)C2
InChIInChI=1S/C9H13NO4/c1-14-9(13)10-5-2-3-6(10)8(12)7(11)4-5/h5-6,8,12H,2-4H2,1H3/t5-,6+,8+/m0/s1
InChIKeyXYURERDHUOQNJW-SHYZEUOFSA-N
XLogP-0.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,2R,5S)-2-hydroxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

methyl 9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 13414047
8-O-tert-butyl 2-O-ethyl 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 155921106
3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylic acid
CID 91127166
8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 170903619
methyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 12074117
methyl (1R,2R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10657207
methyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 102123810
(1R,2S,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 102223358
CID 158851641
CID 158851641
(1R,2S,5R)-2-bromo-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 98087208
methyl 3-(2,3,4,5,6-pentafluorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 19857919
methyl 2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 175911487

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5S)-2-hydroxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of methyl (1R,2R,5S)-2-hydroxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 10821848) is methyl (1R,2R,5S)-2-hydroxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for methyl (1R,2R,5S)-2-hydroxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for methyl (1R,2R,5S)-2-hydroxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is COC(=O)N1[C@H]2CC[C@@H]1[C@@H](O)C(=O)C2.
What is the InChIKey of methyl (1R,2R,5S)-2-hydroxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is XYURERDHUOQNJW-SHYZEUOFSA-N. The full InChI is InChI=1S/C9H13NO4/c1-14-9(13)10-5-2-3-6(10)8(12)7(11)4-5/h5-6,8,12H,2-4H2,1H3/t5-,6+,8+/m0/s1.
What are the key properties of methyl (1R,2R,5S)-2-hydroxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
methyl (1R,2R,5S)-2-hydroxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 199.21 g/mol, XLogP of -0.08, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5S)-2-hydroxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 10821848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).