methyl (1R,5R,6R)-5-(methoxymethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate

C10H15NO4 — CID 15283971

IUPACmethyl (1R,5R,6R)-5-(methoxymethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate
SMILESCOCO[C@@H]1C=C(C(=O)OC)C[C@H]2N[C@H]21
InChIInChI=1S/C10H15NO4/c1-13-5-15-8-4-6(10(12)14-2)3-7-9(8)11-7/h4,7-9,11H,3,5H2,1-2H3/t7-,8-,9-/m1/s1
InChIKeyPQPBVVZNDCLNAQ-IWSPIJDZSA-N
MW213.23 g/mol
LogP-0.18
Rot. Bonds4

About methyl (1R,5R,6R)-5-(methoxymethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate

methyl (1R,5R,6R)-5-(methoxymethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate (PubChem CID 15283971) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is methyl (1R,5R,6R)-5-(methoxymethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R,6R)-5-(methoxymethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate
PubChem CID15283971
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Namemethyl (1R,5R,6R)-5-(methoxymethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate
SMILESCOCO[C@@H]1C=C(C(=O)OC)C[C@H]2N[C@H]21
InChIInChI=1S/C10H15NO4/c1-13-5-15-8-4-6(10(12)14-2)3-7-9(8)11-7/h4,7-9,11H,3,5H2,1-2H3/t7-,8-,9-/m1/s1
InChIKeyPQPBVVZNDCLNAQ-IWSPIJDZSA-N
XLogP-0.18
TPSA66.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R,6R)-5-(methoxymethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The IUPAC name of methyl (1R,5R,6R)-5-(methoxymethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate (CID 15283971) is methyl (1R,5R,6R)-5-(methoxymethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate.
What is the SMILES notation for methyl (1R,5R,6R)-5-(methoxymethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The canonical SMILES for methyl (1R,5R,6R)-5-(methoxymethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate is COCO[C@@H]1C=C(C(=O)OC)C[C@H]2N[C@H]21.
What is the InChIKey of methyl (1R,5R,6R)-5-(methoxymethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The InChIKey is PQPBVVZNDCLNAQ-IWSPIJDZSA-N. The full InChI is InChI=1S/C10H15NO4/c1-13-5-15-8-4-6(10(12)14-2)3-7-9(8)11-7/h4,7-9,11H,3,5H2,1-2H3/t7-,8-,9-/m1/s1.
What are the key properties of methyl (1R,5R,6R)-5-(methoxymethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate?
methyl (1R,5R,6R)-5-(methoxymethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate has a molecular weight of 213.23 g/mol, XLogP of -0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R,6R)-5-(methoxymethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate is sourced from PubChem (CID 15283971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).