2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)acetic acid

C10H17NO3 — CID 130804528

IUPAC2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)acetic acid
SMILESO=C(O)CN1CC2CCC(O)CC2C1
InChIInChI=1S/C10H17NO3/c12-9-2-1-7-4-11(6-10(13)14)5-8(7)3-9/h7-9,12H,1-6H2,(H,13,14)
InChIKeyBYXHNYSOCOFDOE-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.16
Rot. Bonds2

About 2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)acetic acid

2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)acetic acid (PubChem CID 130804528) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)acetic acid
PubChem CID130804528
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)acetic acid
SMILESO=C(O)CN1CC2CCC(O)CC2C1
InChIInChI=1S/C10H17NO3/c12-9-2-1-7-4-11(6-10(13)14)5-8(7)3-9/h7-9,12H,1-6H2,(H,13,14)
InChIKeyBYXHNYSOCOFDOE-UHFFFAOYSA-N
XLogP0.16
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
CID 135373530
(3aR,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
CID 169781549
3-(5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-one
CID 130804497
1-(5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-one
CID 130855505
2-(2-Hydroxypropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130899270
2-[(2S)-2-hydroxypropyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130943366
2-[(2R)-2-hydroxypropyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130987553
2-(3-Hydroxypropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 131014840
4-(5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-one
CID 131036466
2-(5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methylpropanal
CID 131150866

Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)acetic acid?
The IUPAC name of 2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)acetic acid (CID 130804528) is 2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)acetic acid.
What is the SMILES notation for 2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)acetic acid?
The canonical SMILES for 2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)acetic acid is O=C(O)CN1CC2CCC(O)CC2C1.
What is the InChIKey of 2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)acetic acid?
The InChIKey is BYXHNYSOCOFDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c12-9-2-1-7-4-11(6-10(13)14)5-8(7)3-9/h7-9,12H,1-6H2,(H,13,14).
What are the key properties of 2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)acetic acid?
2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)acetic acid has a molecular weight of 199.25 g/mol, XLogP of 0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)acetic acid is sourced from PubChem (CID 130804528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).