[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-hydroxycyclobutyl)methanone

C19H24ClNO4 — CID 172670290

IUPAC[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-hydroxycyclobutyl)methanone
SMILESO=C(C1CC(O)C1)N1C[C@H]2C[C@@H](Oc3cccc(Cl)c3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C19H24ClNO4/c20-14-2-1-3-16(8-14)25-18-7-13-10-21(9-12(13)6-17(18)23)19(24)11-4-15(22)5-11/h1-3,8,11-13,15,17-18,22-23H,4-7,9-10H2/t11?,12-,13+,15?,17+,18+/m0/s1
InChIKeyZZXBGQVPDAZAFF-BMEZJJELSA-N
MW365.86 g/mol
LogP2.09
Rot. Bonds3

About [(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-hydroxycyclobutyl)methanone

[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-hydroxycyclobutyl)methanone (PubChem CID 172670290) has the molecular formula C19H24ClNO4 and a molecular weight of 365.86 g/mol. Its IUPAC name is [(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-hydroxycyclobutyl)methanone.

Molecular Properties

Compound Name[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-hydroxycyclobutyl)methanone
PubChem CID172670290
Molecular FormulaC19H24ClNO4
Molecular Weight365.86 g/mol
Exact Mass365.14
IUPAC Name[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-hydroxycyclobutyl)methanone
SMILESO=C(C1CC(O)C1)N1C[C@H]2C[C@@H](Oc3cccc(Cl)c3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C19H24ClNO4/c20-14-2-1-3-16(8-14)25-18-7-13-10-21(9-12(13)6-17(18)23)19(24)11-4-15(22)5-11/h1-3,8,11-13,15,17-18,22-23H,4-7,9-10H2/t11?,12-,13+,15?,17+,18+/m0/s1
InChIKeyZZXBGQVPDAZAFF-BMEZJJELSA-N
XLogP2.09
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-hydroxycyclobutyl)methanone with MolForge

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Related Compounds

1-[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 172665420
[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methanone
CID 172660080
1-[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-ethoxy-2-methylpropan-1-one
CID 172669628
1-[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(dimethylamino)ethanone;formic acid
CID 172912657
[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-benzimidazol-2-yl)methanone
CID 172668449
[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(hydroxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
CID 172665660
1-[4-[[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]thiophen-2-yl]ethanone
CID 172660804
(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-[2-(1,2,4-triazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172912462
(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;dihydrochloride
CID 172912751
(3aR,5R,6R,7aS)-2-(2-amino-5-ethylpyrimidin-4-yl)-6-(3-chlorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172661811
3-(3-chlorophenoxy)azetidine-1-carbonyl chloride
CID 15042230
(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172912552

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-hydroxycyclobutyl)methanone?
The IUPAC name of [(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-hydroxycyclobutyl)methanone (CID 172670290) is [(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-hydroxycyclobutyl)methanone.
What is the SMILES notation for [(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-hydroxycyclobutyl)methanone?
The canonical SMILES for [(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-hydroxycyclobutyl)methanone is O=C(C1CC(O)C1)N1C[C@H]2C[C@@H](Oc3cccc(Cl)c3)[C@H](O)C[C@H]2C1.
What is the InChIKey of [(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-hydroxycyclobutyl)methanone?
The InChIKey is ZZXBGQVPDAZAFF-BMEZJJELSA-N. The full InChI is InChI=1S/C19H24ClNO4/c20-14-2-1-3-16(8-14)25-18-7-13-10-21(9-12(13)6-17(18)23)19(24)11-4-15(22)5-11/h1-3,8,11-13,15,17-18,22-23H,4-7,9-10H2/t11?,12-,13+,15?,17+,18+/m0/s1.
What are the key properties of [(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-hydroxycyclobutyl)methanone?
[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-hydroxycyclobutyl)methanone has a molecular weight of 365.86 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-hydroxycyclobutyl)methanone is sourced from PubChem (CID 172670290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).