ethyl 4-(8-azabicyclo[3.2.1]octan-3-ylcarbamoylamino)benzoate

C17H23N3O3 — CID 3221049

IUPACethyl 4-(8-azabicyclo[3.2.1]octan-3-ylcarbamoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NC2CC3CCC(C2)N3)cc1
InChIInChI=1S/C17H23N3O3/c1-2-23-16(21)11-3-5-12(6-4-11)19-17(22)20-15-9-13-7-8-14(10-15)18-13/h3-6,13-15,18H,2,7-10H2,1H3,(H2,19,20,22)
InChIKeyIQZRJPNCVYHDEE-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.27
Rot. Bonds4

About ethyl 4-(8-azabicyclo[3.2.1]octan-3-ylcarbamoylamino)benzoate

ethyl 4-(8-azabicyclo[3.2.1]octan-3-ylcarbamoylamino)benzoate (PubChem CID 3221049) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is ethyl 4-(8-azabicyclo[3.2.1]octan-3-ylcarbamoylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(8-azabicyclo[3.2.1]octan-3-ylcarbamoylamino)benzoate
PubChem CID3221049
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Nameethyl 4-(8-azabicyclo[3.2.1]octan-3-ylcarbamoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NC2CC3CCC(C2)N3)cc1
InChIInChI=1S/C17H23N3O3/c1-2-23-16(21)11-3-5-12(6-4-11)19-17(22)20-15-9-13-7-8-14(10-15)18-13/h3-6,13-15,18H,2,7-10H2,1H3,(H2,19,20,22)
InChIKeyIQZRJPNCVYHDEE-UHFFFAOYSA-N
XLogP2.27
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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N-Acetylprocaine
CID 151400
methyl 4-[({[(2R,5S)-5-{[(2S)-2-cyanopyrrolidin-1-yl]carbonyl}pyrrolidin-2-yl]methyl}carbamoyl)amino]benzoate
CID 11596451
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Methyl 4-{[(4-methylpiperazinyl)thioxomethyl]amino}benzoate
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CID 859023

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(8-azabicyclo[3.2.1]octan-3-ylcarbamoylamino)benzoate?
The IUPAC name of ethyl 4-(8-azabicyclo[3.2.1]octan-3-ylcarbamoylamino)benzoate (CID 3221049) is ethyl 4-(8-azabicyclo[3.2.1]octan-3-ylcarbamoylamino)benzoate.
What is the SMILES notation for ethyl 4-(8-azabicyclo[3.2.1]octan-3-ylcarbamoylamino)benzoate?
The canonical SMILES for ethyl 4-(8-azabicyclo[3.2.1]octan-3-ylcarbamoylamino)benzoate is CCOC(=O)c1ccc(NC(=O)NC2CC3CCC(C2)N3)cc1.
What is the InChIKey of ethyl 4-(8-azabicyclo[3.2.1]octan-3-ylcarbamoylamino)benzoate?
The InChIKey is IQZRJPNCVYHDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-2-23-16(21)11-3-5-12(6-4-11)19-17(22)20-15-9-13-7-8-14(10-15)18-13/h3-6,13-15,18H,2,7-10H2,1H3,(H2,19,20,22).
What are the key properties of ethyl 4-(8-azabicyclo[3.2.1]octan-3-ylcarbamoylamino)benzoate?
ethyl 4-(8-azabicyclo[3.2.1]octan-3-ylcarbamoylamino)benzoate has a molecular weight of 317.39 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(8-azabicyclo[3.2.1]octan-3-ylcarbamoylamino)benzoate is sourced from PubChem (CID 3221049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).