ethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzoate

C17H24N2O2 — CID 43322154

IUPACethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC1CC2CCC(C1)N2C
InChIInChI=1S/C17H24N2O2/c1-3-21-17(20)15-6-4-5-7-16(15)18-12-10-13-8-9-14(11-12)19(13)2/h4-7,12-14,18H,3,8-11H2,1-2H3
InChIKeyOZSCFKHWRIQTCW-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.90
Rot. Bonds4

About ethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzoate

ethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzoate (PubChem CID 43322154) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is ethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzoate
PubChem CID43322154
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Nameethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC1CC2CCC(C1)N2C
InChIInChI=1S/C17H24N2O2/c1-3-21-17(20)15-6-4-5-7-16(15)18-12-10-13-8-9-14(11-12)19(13)2/h4-7,12-14,18H,3,8-11H2,1-2H3
InChIKeyOZSCFKHWRIQTCW-UHFFFAOYSA-N
XLogP2.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 83697867

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzoate?
The IUPAC name of ethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzoate (CID 43322154) is ethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzoate.
What is the SMILES notation for ethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzoate?
The canonical SMILES for ethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzoate is CCOC(=O)c1ccccc1NC1CC2CCC(C1)N2C.
What is the InChIKey of ethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzoate?
The InChIKey is OZSCFKHWRIQTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-3-21-17(20)15-6-4-5-7-16(15)18-12-10-13-8-9-14(11-12)19(13)2/h4-7,12-14,18H,3,8-11H2,1-2H3.
What are the key properties of ethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzoate?
ethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzoate has a molecular weight of 288.39 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzoate is sourced from PubChem (CID 43322154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).