methyl (5S)-1-acetyl-2-hydroxy-1-azoniabicyclo[3.2.0]heptane-6-carboxylate

C10H16NO4+ — CID 123364296

IUPACmethyl (5S)-1-acetyl-2-hydroxy-1-azoniabicyclo[3.2.0]heptane-6-carboxylate
SMILESCOC(=O)C1C[N+]2(C(C)=O)C(O)CC[C@@H]12
InChIInChI=1S/C10H16NO4/c1-6(12)11-5-7(10(14)15-2)8(11)3-4-9(11)13/h7-9,13H,3-5H2,1-2H3/q+1/t7?,8-,9?,11?/m0/s1
InChIKeyIZYXYAZJRHUGAB-YKMBTHGJSA-N
MW214.24 g/mol
LogP-0.37
Rot. Bonds1

About methyl (5S)-1-acetyl-2-hydroxy-1-azoniabicyclo[3.2.0]heptane-6-carboxylate

methyl (5S)-1-acetyl-2-hydroxy-1-azoniabicyclo[3.2.0]heptane-6-carboxylate (PubChem CID 123364296) has the molecular formula C10H16NO4+ and a molecular weight of 214.24 g/mol. Its IUPAC name is methyl (5S)-1-acetyl-2-hydroxy-1-azoniabicyclo[3.2.0]heptane-6-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-1-acetyl-2-hydroxy-1-azoniabicyclo[3.2.0]heptane-6-carboxylate
PubChem CID123364296
Molecular FormulaC10H16NO4+
Molecular Weight214.24 g/mol
Exact Mass214.11
IUPAC Namemethyl (5S)-1-acetyl-2-hydroxy-1-azoniabicyclo[3.2.0]heptane-6-carboxylate
SMILESCOC(=O)C1C[N+]2(C(C)=O)C(O)CC[C@@H]12
InChIInChI=1S/C10H16NO4/c1-6(12)11-5-7(10(14)15-2)8(11)3-4-9(11)13/h7-9,13H,3-5H2,1-2H3/q+1/t7?,8-,9?,11?/m0/s1
InChIKeyIZYXYAZJRHUGAB-YKMBTHGJSA-N
XLogP-0.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (5S)-1-acetyl-2-hydroxy-1-azoniabicyclo[3.2.0]heptane-6-carboxylate?
The IUPAC name of methyl (5S)-1-acetyl-2-hydroxy-1-azoniabicyclo[3.2.0]heptane-6-carboxylate (CID 123364296) is methyl (5S)-1-acetyl-2-hydroxy-1-azoniabicyclo[3.2.0]heptane-6-carboxylate.
What is the SMILES notation for methyl (5S)-1-acetyl-2-hydroxy-1-azoniabicyclo[3.2.0]heptane-6-carboxylate?
The canonical SMILES for methyl (5S)-1-acetyl-2-hydroxy-1-azoniabicyclo[3.2.0]heptane-6-carboxylate is COC(=O)C1C[N+]2(C(C)=O)C(O)CC[C@@H]12.
What is the InChIKey of methyl (5S)-1-acetyl-2-hydroxy-1-azoniabicyclo[3.2.0]heptane-6-carboxylate?
The InChIKey is IZYXYAZJRHUGAB-YKMBTHGJSA-N. The full InChI is InChI=1S/C10H16NO4/c1-6(12)11-5-7(10(14)15-2)8(11)3-4-9(11)13/h7-9,13H,3-5H2,1-2H3/q+1/t7?,8-,9?,11?/m0/s1.
What are the key properties of methyl (5S)-1-acetyl-2-hydroxy-1-azoniabicyclo[3.2.0]heptane-6-carboxylate?
methyl (5S)-1-acetyl-2-hydroxy-1-azoniabicyclo[3.2.0]heptane-6-carboxylate has a molecular weight of 214.24 g/mol, XLogP of -0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-1-acetyl-2-hydroxy-1-azoniabicyclo[3.2.0]heptane-6-carboxylate is sourced from PubChem (CID 123364296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).