3-[(1R,5S)-8-[2-[cyclobutylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C23H33N3O3 — CID 67184933

IUPAC3-[(1R,5S)-8-[2-[cyclobutylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESNC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCC2)C(=O)CO)c1
InChIInChI=1S/C23H33N3O3/c24-23(29)18-6-2-5-17(11-18)19-12-20-7-8-21(13-19)26(20)10-9-25(22(28)15-27)14-16-3-1-4-16/h2,5-6,11,16,19-21,27H,1,3-4,7-10,12-15H2,(H2,24,29)/t19?,20-,21+
InChIKeyXABANNJMJLFCEU-SEJPIABJSA-N
MW399.54 g/mol
LogP2.12
Rot. Bonds8

About 3-[(1R,5S)-8-[2-[cyclobutylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

3-[(1R,5S)-8-[2-[cyclobutylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 67184933) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 3-[(1R,5S)-8-[2-[cyclobutylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-[(1R,5S)-8-[2-[cyclobutylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID67184933
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name3-[(1R,5S)-8-[2-[cyclobutylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESNC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCC2)C(=O)CO)c1
InChIInChI=1S/C23H33N3O3/c24-23(29)18-6-2-5-17(11-18)19-12-20-7-8-21(13-19)26(20)10-9-25(22(28)15-27)14-16-3-1-4-16/h2,5-6,11,16,19-21,27H,1,3-4,7-10,12-15H2,(H2,24,29)/t19?,20-,21+
InChIKeyXABANNJMJLFCEU-SEJPIABJSA-N
XLogP2.12
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-8-[2-[cyclobutylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 3-[(1R,5S)-8-[2-[cyclobutylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 67184933) is 3-[(1R,5S)-8-[2-[cyclobutylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 3-[(1R,5S)-8-[2-[cyclobutylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 3-[(1R,5S)-8-[2-[cyclobutylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is NC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCC2)C(=O)CO)c1.
What is the InChIKey of 3-[(1R,5S)-8-[2-[cyclobutylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is XABANNJMJLFCEU-SEJPIABJSA-N. The full InChI is InChI=1S/C23H33N3O3/c24-23(29)18-6-2-5-17(11-18)19-12-20-7-8-21(13-19)26(20)10-9-25(22(28)15-27)14-16-3-1-4-16/h2,5-6,11,16,19-21,27H,1,3-4,7-10,12-15H2,(H2,24,29)/t19?,20-,21+.
What are the key properties of 3-[(1R,5S)-8-[2-[cyclobutylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
3-[(1R,5S)-8-[2-[cyclobutylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 399.54 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S)-8-[2-[cyclobutylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 67184933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).