methyl (1S,5R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptane-7-carboxylate

C10H15NO4 — CID 46178121

IUPACmethyl (1S,5R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptane-7-carboxylate
SMILESCOC(=O)[C@]1(NC(C)=O)C[C@@H]2CCO[C@@H]21
InChIInChI=1S/C10H15NO4/c1-6(12)11-10(9(13)14-2)5-7-3-4-15-8(7)10/h7-8H,3-5H2,1-2H3,(H,11,12)/t7-,8-,10-/m0/s1
InChIKeyUMYZSBMANFYQLM-NRPADANISA-N
MW213.23 g/mol
LogP-0.16
Rot. Bonds2

About methyl (1S,5R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptane-7-carboxylate

methyl (1S,5R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptane-7-carboxylate (PubChem CID 46178121) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is methyl (1S,5R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptane-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptane-7-carboxylate
PubChem CID46178121
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Namemethyl (1S,5R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptane-7-carboxylate
SMILESCOC(=O)[C@]1(NC(C)=O)C[C@@H]2CCO[C@@H]21
InChIInChI=1S/C10H15NO4/c1-6(12)11-10(9(13)14-2)5-7-3-4-15-8(7)10/h7-8H,3-5H2,1-2H3,(H,11,12)/t7-,8-,10-/m0/s1
InChIKeyUMYZSBMANFYQLM-NRPADANISA-N
XLogP-0.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptane-7-carboxylate?
The IUPAC name of methyl (1S,5R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptane-7-carboxylate (CID 46178121) is methyl (1S,5R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptane-7-carboxylate.
What is the SMILES notation for methyl (1S,5R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptane-7-carboxylate?
The canonical SMILES for methyl (1S,5R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptane-7-carboxylate is COC(=O)[C@]1(NC(C)=O)C[C@@H]2CCO[C@@H]21.
What is the InChIKey of methyl (1S,5R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptane-7-carboxylate?
The InChIKey is UMYZSBMANFYQLM-NRPADANISA-N. The full InChI is InChI=1S/C10H15NO4/c1-6(12)11-10(9(13)14-2)5-7-3-4-15-8(7)10/h7-8H,3-5H2,1-2H3,(H,11,12)/t7-,8-,10-/m0/s1.
What are the key properties of methyl (1S,5R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptane-7-carboxylate?
methyl (1S,5R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptane-7-carboxylate has a molecular weight of 213.23 g/mol, XLogP of -0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptane-7-carboxylate is sourced from PubChem (CID 46178121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).