methyl (1R,5R,7R,8S)-8-hydroxy-3-oxo-7-prop-2-enyl-6-azabicyclo[3.2.1]octane-6-carboxylate

C12H17NO4 — CID 46844197

IUPACmethyl (1R,5R,7R,8S)-8-hydroxy-3-oxo-7-prop-2-enyl-6-azabicyclo[3.2.1]octane-6-carboxylate
SMILESC=CC[C@@H]1[C@H]2CC(=O)C[C@H]([C@H]2O)N1C(=O)OC
InChIInChI=1S/C12H17NO4/c1-3-4-9-8-5-7(14)6-10(11(8)15)13(9)12(16)17-2/h3,8-11,15H,1,4-6H2,2H3/t8-,9-,10-,11+/m1/s1
InChIKeyHXUWITNQNCXJCH-DBIOUOCHSA-N
MW239.27 g/mol
LogP0.72
Rot. Bonds2

About methyl (1R,5R,7R,8S)-8-hydroxy-3-oxo-7-prop-2-enyl-6-azabicyclo[3.2.1]octane-6-carboxylate

methyl (1R,5R,7R,8S)-8-hydroxy-3-oxo-7-prop-2-enyl-6-azabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 46844197) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl (1R,5R,7R,8S)-8-hydroxy-3-oxo-7-prop-2-enyl-6-azabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R,7R,8S)-8-hydroxy-3-oxo-7-prop-2-enyl-6-azabicyclo[3.2.1]octane-6-carboxylate
PubChem CID46844197
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namemethyl (1R,5R,7R,8S)-8-hydroxy-3-oxo-7-prop-2-enyl-6-azabicyclo[3.2.1]octane-6-carboxylate
SMILESC=CC[C@@H]1[C@H]2CC(=O)C[C@H]([C@H]2O)N1C(=O)OC
InChIInChI=1S/C12H17NO4/c1-3-4-9-8-5-7(14)6-10(11(8)15)13(9)12(16)17-2/h3,8-11,15H,1,4-6H2,2H3/t8-,9-,10-,11+/m1/s1
InChIKeyHXUWITNQNCXJCH-DBIOUOCHSA-N
XLogP0.72
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R,7R,8S)-8-hydroxy-3-oxo-7-prop-2-enyl-6-azabicyclo[3.2.1]octane-6-carboxylate?
The IUPAC name of methyl (1R,5R,7R,8S)-8-hydroxy-3-oxo-7-prop-2-enyl-6-azabicyclo[3.2.1]octane-6-carboxylate (CID 46844197) is methyl (1R,5R,7R,8S)-8-hydroxy-3-oxo-7-prop-2-enyl-6-azabicyclo[3.2.1]octane-6-carboxylate.
What is the SMILES notation for methyl (1R,5R,7R,8S)-8-hydroxy-3-oxo-7-prop-2-enyl-6-azabicyclo[3.2.1]octane-6-carboxylate?
The canonical SMILES for methyl (1R,5R,7R,8S)-8-hydroxy-3-oxo-7-prop-2-enyl-6-azabicyclo[3.2.1]octane-6-carboxylate is C=CC[C@@H]1[C@H]2CC(=O)C[C@H]([C@H]2O)N1C(=O)OC.
What is the InChIKey of methyl (1R,5R,7R,8S)-8-hydroxy-3-oxo-7-prop-2-enyl-6-azabicyclo[3.2.1]octane-6-carboxylate?
The InChIKey is HXUWITNQNCXJCH-DBIOUOCHSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-4-9-8-5-7(14)6-10(11(8)15)13(9)12(16)17-2/h3,8-11,15H,1,4-6H2,2H3/t8-,9-,10-,11+/m1/s1.
What are the key properties of methyl (1R,5R,7R,8S)-8-hydroxy-3-oxo-7-prop-2-enyl-6-azabicyclo[3.2.1]octane-6-carboxylate?
methyl (1R,5R,7R,8S)-8-hydroxy-3-oxo-7-prop-2-enyl-6-azabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 239.27 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R,7R,8S)-8-hydroxy-3-oxo-7-prop-2-enyl-6-azabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 46844197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).