2-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)acetamide

C21H34N4O4 — CID 172665041

IUPAC2-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)acetamide
SMILESCC(C)(C)c1cc(NC(=O)CN2C[C@H]3C[C@@H](N4CCOCC4)[C@H](O)C[C@H]3C2)no1
InChIInChI=1S/C21H34N4O4/c1-21(2,3)18-10-19(23-29-18)22-20(27)13-24-11-14-8-16(17(26)9-15(14)12-24)25-4-6-28-7-5-25/h10,14-17,26H,4-9,11-13H2,1-3H3,(H,22,23,27)/t14-,15+,16-,17-/m1/s1
InChIKeyBIMCWXYAFJHPMN-YYIAUSFCSA-N
MW406.53 g/mol
LogP1.31
Rot. Bonds4

About 2-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)acetamide

2-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)acetamide (PubChem CID 172665041) has the molecular formula C21H34N4O4 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)acetamide
PubChem CID172665041
Molecular FormulaC21H34N4O4
Molecular Weight406.53 g/mol
Exact Mass406.26
IUPAC Name2-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)acetamide
SMILESCC(C)(C)c1cc(NC(=O)CN2C[C@H]3C[C@@H](N4CCOCC4)[C@H](O)C[C@H]3C2)no1
InChIInChI=1S/C21H34N4O4/c1-21(2,3)18-10-19(23-29-18)22-20(27)13-24-11-14-8-16(17(26)9-15(14)12-24)25-4-6-28-7-5-25/h10,14-17,26H,4-9,11-13H2,1-3H3,(H,22,23,27)/t14-,15+,16-,17-/m1/s1
InChIKeyBIMCWXYAFJHPMN-YYIAUSFCSA-N
XLogP1.31
TPSA91.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)acetamide with MolForge

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Launch Full Analysis

Related Compounds

N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(4-ethylpiperazin-1-yl)acetamide
CID 162660579
N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide
CID 54585837
1-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-N-(oxan-4-yl)-1,4-diazepane-1,4-dicarboxamide
CID 54583927
N-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-phenylpiperazin-1-yl)propanamide
CID 162643286
N-(5-tert-butyl-1,2-oxazol-3-yl)-1-(morpholine-4-carbonyl)piperidine-2-carboxamide
CID 70865049
tert-butyl 4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]piperazine-1-carboxylate
CID 108812481
(5-tert-butyl-1,2-oxazol-3-yl)carbamic acid
CID 21098071
N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(oxane-4-carbonyl)morpholine-2-carboxamide
CID 58563856
(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 6453261
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]urea
CID 51029973
N-(5-tert-butyl-1,2-oxazol-3-yl)-1-propylsulfinylazetidine-2-carboxamide
CID 135291988
N-(3-methyl-1,2-oxazol-5-yl)-2-morpholin-4-ylacetamide
CID 3045297

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)acetamide (CID 172665041) is 2-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)acetamide is CC(C)(C)c1cc(NC(=O)CN2C[C@H]3C[C@@H](N4CCOCC4)[C@H](O)C[C@H]3C2)no1.
What is the InChIKey of 2-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is BIMCWXYAFJHPMN-YYIAUSFCSA-N. The full InChI is InChI=1S/C21H34N4O4/c1-21(2,3)18-10-19(23-29-18)22-20(27)13-24-11-14-8-16(17(26)9-15(14)12-24)25-4-6-28-7-5-25/h10,14-17,26H,4-9,11-13H2,1-3H3,(H,22,23,27)/t14-,15+,16-,17-/m1/s1.
What are the key properties of 2-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)acetamide?
2-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 406.53 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 172665041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).