ethyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C18H23NO4 — CID 2825

IUPACethyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCOC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
InChIInChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3
InChIKeyNMPOSNRHZIWLLL-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.26
Rot. Bonds4

About ethyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

ethyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 2825) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is ethyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID2825
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Nameethyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCOC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
InChIInChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3
InChIKeyNMPOSNRHZIWLLL-UHFFFAOYSA-N
XLogP2.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of ethyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 2825) is ethyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for ethyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for ethyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is CCOC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C.
What is the InChIKey of ethyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is NMPOSNRHZIWLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3.
What are the key properties of ethyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
ethyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 317.38 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 2825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).