6-[(3-ethoxycarbonyl-1,2-oxazol-5-yl)methoxycarbonylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

C14H17N3O7 — CID 67607889

IUPAC6-[(3-ethoxycarbonyl-1,2-oxazol-5-yl)methoxycarbonylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCCOC(=O)c1cc(COC(=O)NC2C3CN(C(=O)O)CC32)on1
InChIInChI=1S/C14H17N3O7/c1-2-22-12(18)10-3-7(24-16-10)6-23-13(19)15-11-8-4-17(14(20)21)5-9(8)11/h3,8-9,11H,2,4-6H2,1H3,(H,15,19)(H,20,21)
InChIKeyNUZCUEZWTQFYAF-UHFFFAOYSA-N
MW339.30 g/mol
LogP0.69
Rot. Bonds5

About 6-[(3-ethoxycarbonyl-1,2-oxazol-5-yl)methoxycarbonylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

6-[(3-ethoxycarbonyl-1,2-oxazol-5-yl)methoxycarbonylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 67607889) has the molecular formula C14H17N3O7 and a molecular weight of 339.30 g/mol. Its IUPAC name is 6-[(3-ethoxycarbonyl-1,2-oxazol-5-yl)methoxycarbonylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-ethoxycarbonyl-1,2-oxazol-5-yl)methoxycarbonylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID67607889
Molecular FormulaC14H17N3O7
Molecular Weight339.30 g/mol
Exact Mass339.11
IUPAC Name6-[(3-ethoxycarbonyl-1,2-oxazol-5-yl)methoxycarbonylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCCOC(=O)c1cc(COC(=O)NC2C3CN(C(=O)O)CC32)on1
InChIInChI=1S/C14H17N3O7/c1-2-22-12(18)10-3-7(24-16-10)6-23-13(19)15-11-8-4-17(14(20)21)5-9(8)11/h3,8-9,11H,2,4-6H2,1H3,(H,15,19)(H,20,21)
InChIKeyNUZCUEZWTQFYAF-UHFFFAOYSA-N
XLogP0.69
TPSA131.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-ethoxycarbonyl-1,2-oxazol-5-yl)methoxycarbonylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of 6-[(3-ethoxycarbonyl-1,2-oxazol-5-yl)methoxycarbonylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 67607889) is 6-[(3-ethoxycarbonyl-1,2-oxazol-5-yl)methoxycarbonylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for 6-[(3-ethoxycarbonyl-1,2-oxazol-5-yl)methoxycarbonylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for 6-[(3-ethoxycarbonyl-1,2-oxazol-5-yl)methoxycarbonylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is CCOC(=O)c1cc(COC(=O)NC2C3CN(C(=O)O)CC32)on1.
What is the InChIKey of 6-[(3-ethoxycarbonyl-1,2-oxazol-5-yl)methoxycarbonylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is NUZCUEZWTQFYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O7/c1-2-22-12(18)10-3-7(24-16-10)6-23-13(19)15-11-8-4-17(14(20)21)5-9(8)11/h3,8-9,11H,2,4-6H2,1H3,(H,15,19)(H,20,21).
What are the key properties of 6-[(3-ethoxycarbonyl-1,2-oxazol-5-yl)methoxycarbonylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
6-[(3-ethoxycarbonyl-1,2-oxazol-5-yl)methoxycarbonylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 339.30 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-ethoxycarbonyl-1,2-oxazol-5-yl)methoxycarbonylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 67607889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).