ethyl (1R,4S,6R)-6-(benzylamino)-2-azabicyclo[2.2.2]octane-2-carboxylate

C17H24N2O2 — CID 57260003

IUPACethyl (1R,4S,6R)-6-(benzylamino)-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)N1C[C@H]2CC[C@@H]1[C@H](NCc1ccccc1)C2
InChIInChI=1S/C17H24N2O2/c1-2-21-17(20)19-12-14-8-9-16(19)15(10-14)18-11-13-6-4-3-5-7-13/h3-7,14-16,18H,2,8-12H2,1H3/t14-,15+,16+/m0/s1
InChIKeyAACMFQUKTXVRRK-ARFHVFGLSA-N
MW288.39 g/mol
LogP2.79
Rot. Bonds4

About ethyl (1R,4S,6R)-6-(benzylamino)-2-azabicyclo[2.2.2]octane-2-carboxylate

ethyl (1R,4S,6R)-6-(benzylamino)-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 57260003) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is ethyl (1R,4S,6R)-6-(benzylamino)-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4S,6R)-6-(benzylamino)-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID57260003
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Nameethyl (1R,4S,6R)-6-(benzylamino)-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)N1C[C@H]2CC[C@@H]1[C@H](NCc1ccccc1)C2
InChIInChI=1S/C17H24N2O2/c1-2-21-17(20)19-12-14-8-9-16(19)15(10-14)18-11-13-6-4-3-5-7-13/h3-7,14-16,18H,2,8-12H2,1H3/t14-,15+,16+/m0/s1
InChIKeyAACMFQUKTXVRRK-ARFHVFGLSA-N
XLogP2.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4S,6R)-6-(benzylamino)-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl (1R,4S,6R)-6-(benzylamino)-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 57260003) is ethyl (1R,4S,6R)-6-(benzylamino)-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl (1R,4S,6R)-6-(benzylamino)-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl (1R,4S,6R)-6-(benzylamino)-2-azabicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)N1C[C@H]2CC[C@@H]1[C@H](NCc1ccccc1)C2.
What is the InChIKey of ethyl (1R,4S,6R)-6-(benzylamino)-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is AACMFQUKTXVRRK-ARFHVFGLSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-2-21-17(20)19-12-14-8-9-16(19)15(10-14)18-11-13-6-4-3-5-7-13/h3-7,14-16,18H,2,8-12H2,1H3/t14-,15+,16+/m0/s1.
What are the key properties of ethyl (1R,4S,6R)-6-(benzylamino)-2-azabicyclo[2.2.2]octane-2-carboxylate?
ethyl (1R,4S,6R)-6-(benzylamino)-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 288.39 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4S,6R)-6-(benzylamino)-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 57260003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).