tert-butyl N-[(2S)-2-hydroxy-4-[[2-[(2-methyl-3-oxo-1H-isoindol-5-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]carbamate

C24H33N3O6 — CID 150634437

IUPACtert-butyl N-[(2S)-2-hydroxy-4-[[2-[(2-methyl-3-oxo-1H-isoindol-5-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]carbamate
SMILESCN1Cc2ccc(OCC(=O)NC34CCC(NC(=O)OC(C)(C)C)(CC3)[C@@H](O)C4)cc2C1=O
InChIInChI=1S/C24H33N3O6/c1-22(2,3)33-21(31)26-24-9-7-23(8-10-24,12-18(24)28)25-19(29)14-32-16-6-5-15-13-27(4)20(30)17(15)11-16/h5-6,11,18,28H,7-10,12-14H2,1-4H3,(H,25,29)(H,26,31)/t18-,23?,24?/m0/s1
InChIKeyIYOXHRCQGRAHBC-BIOCXDLKSA-N
MW459.54 g/mol
LogP2.11
Rot. Bonds5

About tert-butyl N-[(2S)-2-hydroxy-4-[[2-[(2-methyl-3-oxo-1H-isoindol-5-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]carbamate

tert-butyl N-[(2S)-2-hydroxy-4-[[2-[(2-methyl-3-oxo-1H-isoindol-5-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]carbamate (PubChem CID 150634437) has the molecular formula C24H33N3O6 and a molecular weight of 459.54 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-hydroxy-4-[[2-[(2-methyl-3-oxo-1H-isoindol-5-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-hydroxy-4-[[2-[(2-methyl-3-oxo-1H-isoindol-5-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]carbamate
PubChem CID150634437
Molecular FormulaC24H33N3O6
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Nametert-butyl N-[(2S)-2-hydroxy-4-[[2-[(2-methyl-3-oxo-1H-isoindol-5-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]carbamate
SMILESCN1Cc2ccc(OCC(=O)NC34CCC(NC(=O)OC(C)(C)C)(CC3)[C@@H](O)C4)cc2C1=O
InChIInChI=1S/C24H33N3O6/c1-22(2,3)33-21(31)26-24-9-7-23(8-10-24,12-18(24)28)25-19(29)14-32-16-6-5-15-13-27(4)20(30)17(15)11-16/h5-6,11,18,28H,7-10,12-14H2,1-4H3,(H,25,29)(H,26,31)/t18-,23?,24?/m0/s1
InChIKeyIYOXHRCQGRAHBC-BIOCXDLKSA-N
XLogP2.11
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-difluorophenoxy)-N-[(3S)-4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585841
N-[(3R)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 154698971
2-[4-chloro-3-(hydroxymethyl)phenoxy]-N-[(3R)-4-[[2-[4-chloro-3-(hydroxymethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 154699002
2-(4-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585918
N-[(3S)-4-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide
CID 155303010
N-[(2R)-4-[[2-(3-fluoro-4-methylsulfonylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
CID 154698959
[4-[[2-[3-(difluoromethyl)-4-fluorophenoxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155285798
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-fluorophenoxy)acetamide
CID 142585754
[2-hydroxy-4-[[2-[3-(methoxymethyl)phenoxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155285852
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorophenyl)acetamide
CID 142585679
N-[(3R)-3-hydroxy-4-[[2-[(3-methyl-2H-indazol-6-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-(4-methylphenoxy)acetamide
CID 154699043
2-(4-chloro-3-fluorophenoxy)-N-[(3R)-4-[[2-(3-ethyl-5-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 163204062

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-hydroxy-4-[[2-[(2-methyl-3-oxo-1H-isoindol-5-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-hydroxy-4-[[2-[(2-methyl-3-oxo-1H-isoindol-5-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]carbamate (CID 150634437) is tert-butyl N-[(2S)-2-hydroxy-4-[[2-[(2-methyl-3-oxo-1H-isoindol-5-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-hydroxy-4-[[2-[(2-methyl-3-oxo-1H-isoindol-5-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-hydroxy-4-[[2-[(2-methyl-3-oxo-1H-isoindol-5-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]carbamate is CN1Cc2ccc(OCC(=O)NC34CCC(NC(=O)OC(C)(C)C)(CC3)[C@@H](O)C4)cc2C1=O.
What is the InChIKey of tert-butyl N-[(2S)-2-hydroxy-4-[[2-[(2-methyl-3-oxo-1H-isoindol-5-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]carbamate?
The InChIKey is IYOXHRCQGRAHBC-BIOCXDLKSA-N. The full InChI is InChI=1S/C24H33N3O6/c1-22(2,3)33-21(31)26-24-9-7-23(8-10-24,12-18(24)28)25-19(29)14-32-16-6-5-15-13-27(4)20(30)17(15)11-16/h5-6,11,18,28H,7-10,12-14H2,1-4H3,(H,25,29)(H,26,31)/t18-,23?,24?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-hydroxy-4-[[2-[(2-methyl-3-oxo-1H-isoindol-5-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]carbamate?
tert-butyl N-[(2S)-2-hydroxy-4-[[2-[(2-methyl-3-oxo-1H-isoindol-5-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]carbamate has a molecular weight of 459.54 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-hydroxy-4-[[2-[(2-methyl-3-oxo-1H-isoindol-5-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]carbamate is sourced from PubChem (CID 150634437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).