methyl 5-(2-hydroxyethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate

C10H15NO4 — CID 20651680

IUPACmethyl 5-(2-hydroxyethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate
SMILESCOC(=O)C1=CC(OCCO)C2NC2C1
InChIInChI=1S/C10H15NO4/c1-14-10(13)6-4-7-9(11-7)8(5-6)15-3-2-12/h5,7-9,11-12H,2-4H2,1H3
InChIKeySUAIKRTXRYURHJ-UHFFFAOYSA-N
MW213.23 g/mol
LogP-0.79
Rot. Bonds4

About methyl 5-(2-hydroxyethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate

methyl 5-(2-hydroxyethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate (PubChem CID 20651680) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is methyl 5-(2-hydroxyethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-hydroxyethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate
PubChem CID20651680
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Namemethyl 5-(2-hydroxyethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate
SMILESCOC(=O)C1=CC(OCCO)C2NC2C1
InChIInChI=1S/C10H15NO4/c1-14-10(13)6-4-7-9(11-7)8(5-6)15-3-2-12/h5,7-9,11-12H,2-4H2,1H3
InChIKeySUAIKRTXRYURHJ-UHFFFAOYSA-N
XLogP-0.79
TPSA77.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,5R,6R)-5-(methoxymethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 15283971
ethyl (5R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 134896673
5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylic acid
CID 22328043
methyl 5-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 20651772
methyl bicyclo[3.2.1]oct-2-ene-3-carboxylate
CID 13329635
methyl (3R,4R,5S)-5-amino-4-(3-oxopropylamino)-3-pentoxycyclohexene-1-carboxylate
CID 87619758
methyl (3R,4S,5R)-3,5-dihydroxy-4-methoxycyclohexene-1-carboxylate
CID 16756813
methyl 3,4-dihydroxy-5-(methoxymethoxy)cyclohexene-1-carboxylate
CID 76554597
[(1S,5S,6R)-3-methoxycarbonyl-5-prop-2-enyl-7-azabicyclo[4.1.0]hept-2-en-7-yl]thallium
CID 148892738
methyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 66524789
methyl (1S,5R,7R)-7-hydroxybicyclo[3.2.1]oct-2-ene-3-carboxylate
CID 155819717
methyl (1R,5R,6R)-5-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 90367071

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-hydroxyethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The IUPAC name of methyl 5-(2-hydroxyethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate (CID 20651680) is methyl 5-(2-hydroxyethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate.
What is the SMILES notation for methyl 5-(2-hydroxyethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The canonical SMILES for methyl 5-(2-hydroxyethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate is COC(=O)C1=CC(OCCO)C2NC2C1.
What is the InChIKey of methyl 5-(2-hydroxyethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The InChIKey is SUAIKRTXRYURHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-14-10(13)6-4-7-9(11-7)8(5-6)15-3-2-12/h5,7-9,11-12H,2-4H2,1H3.
What are the key properties of methyl 5-(2-hydroxyethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate?
methyl 5-(2-hydroxyethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate has a molecular weight of 213.23 g/mol, XLogP of -0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-hydroxyethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate is sourced from PubChem (CID 20651680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).