ethyl 2-(1,2-benzoxazol-3-ylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate

C17H19N3O4 — CID 23599383

IUPACethyl 2-(1,2-benzoxazol-3-ylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCCOC(=O)C1C2CCC(C2)N1C(=O)Nc1noc2ccccc12
InChIInChI=1S/C17H19N3O4/c1-2-23-16(21)14-10-7-8-11(9-10)20(14)17(22)18-15-12-5-3-4-6-13(12)24-19-15/h3-6,10-11,14H,2,7-9H2,1H3,(H,18,19,22)
InChIKeyRNLOYXYBSBUDLP-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.78
Rot. Bonds3

About ethyl 2-(1,2-benzoxazol-3-ylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate

ethyl 2-(1,2-benzoxazol-3-ylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate (PubChem CID 23599383) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is ethyl 2-(1,2-benzoxazol-3-ylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,2-benzoxazol-3-ylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
PubChem CID23599383
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Nameethyl 2-(1,2-benzoxazol-3-ylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCCOC(=O)C1C2CCC(C2)N1C(=O)Nc1noc2ccccc12
InChIInChI=1S/C17H19N3O4/c1-2-23-16(21)14-10-7-8-11(9-10)20(14)17(22)18-15-12-5-3-4-6-13(12)24-19-15/h3-6,10-11,14H,2,7-9H2,1H3,(H,18,19,22)
InChIKeyRNLOYXYBSBUDLP-UHFFFAOYSA-N
XLogP2.78
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,2-benzoxazol-3-ylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The IUPAC name of ethyl 2-(1,2-benzoxazol-3-ylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate (CID 23599383) is ethyl 2-(1,2-benzoxazol-3-ylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate.
What is the SMILES notation for ethyl 2-(1,2-benzoxazol-3-ylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The canonical SMILES for ethyl 2-(1,2-benzoxazol-3-ylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate is CCOC(=O)C1C2CCC(C2)N1C(=O)Nc1noc2ccccc12.
What is the InChIKey of ethyl 2-(1,2-benzoxazol-3-ylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The InChIKey is RNLOYXYBSBUDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-2-23-16(21)14-10-7-8-11(9-10)20(14)17(22)18-15-12-5-3-4-6-13(12)24-19-15/h3-6,10-11,14H,2,7-9H2,1H3,(H,18,19,22).
What are the key properties of ethyl 2-(1,2-benzoxazol-3-ylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate?
ethyl 2-(1,2-benzoxazol-3-ylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate has a molecular weight of 329.36 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,2-benzoxazol-3-ylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate is sourced from PubChem (CID 23599383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).