[2-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl] acetate

C26H32N2O4 — CID 134151142

IUPAC[2-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)Cc1ccccc1
InChIInChI=1S/C26H32N2O4/c1-19(29)32-18-26(31)27(17-20-6-3-2-4-7-20)12-13-28-23-10-11-24(28)15-22(14-23)21-8-5-9-25(30)16-21/h2-9,16,22-24,30H,10-15,17-18H2,1H3/t22?,23-,24+
InChIKeyJIBCORAFVJNZPC-CWAQXLGLSA-N
MW436.55 g/mol
LogP3.69
Rot. Bonds8

About [2-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl] acetate

[2-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl] acetate (PubChem CID 134151142) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is [2-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl] acetate
PubChem CID134151142
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name[2-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)Cc1ccccc1
InChIInChI=1S/C26H32N2O4/c1-19(29)32-18-26(31)27(17-20-6-3-2-4-7-20)12-13-28-23-10-11-24(28)15-22(14-23)21-8-5-9-25(30)16-21/h2-9,16,22-24,30H,10-15,17-18H2,1H3/t22?,23-,24+
InChIKeyJIBCORAFVJNZPC-CWAQXLGLSA-N
XLogP3.69
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]acetamide
CID 67184304
3-[(1S,5R)-8-[2-[benzyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183386
4-[(2,6-difluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid
CID 67184853
3-[8-[2-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 24896361
N-(1-adamantylmethyl)-N-[2-[3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]acetamide
CID 67183156
3-[8-[3-[benzyl-(2-hydroxyacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 24896237
3-[8-[2-[benzyl-(3-hydroxy-2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67185268
N-benzyl-N-[(2R)-1-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl]-2-phenylacetamide
CID 67184093
3-[8-[2-[benzyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 68547343
N-(cyclohexylmethyl)-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-methylbutanamide
CID 68549968
N-(cyclohexylmethyl)-3-cyclopentyl-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]propanamide
CID 67184373
N-(cyclohexylmethyl)-N-[2-[3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclopentanecarboxamide
CID 67183449

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl] acetate?
The IUPAC name of [2-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl] acetate (CID 134151142) is [2-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl] acetate is CC(=O)OCC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)Cc1ccccc1.
What is the InChIKey of [2-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl] acetate?
The InChIKey is JIBCORAFVJNZPC-CWAQXLGLSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-19(29)32-18-26(31)27(17-20-6-3-2-4-7-20)12-13-28-23-10-11-24(28)15-22(14-23)21-8-5-9-25(30)16-21/h2-9,16,22-24,30H,10-15,17-18H2,1H3/t22?,23-,24+.
What are the key properties of [2-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl] acetate?
[2-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl] acetate has a molecular weight of 436.55 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl] acetate is sourced from PubChem (CID 134151142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).