2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoic acid

C11H15NO4 — CID 54337244

IUPAC2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoic acid
SMILESCC(C(=O)O)n1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C11H15NO4/c1-6(11(15)16)12-9(13)7-4-2-3-5-8(7)10(12)14/h6,13-14H,2-5H2,1H3,(H,15,16)
InChIKeyTWIPXNMHRXUDRK-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.42
Rot. Bonds2

About 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoic acid

2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoic acid (PubChem CID 54337244) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoic acid
PubChem CID54337244
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoic acid
SMILESCC(C(=O)O)n1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C11H15NO4/c1-6(11(15)16)12-9(13)7-4-2-3-5-8(7)10(12)14/h6,13-14H,2-5H2,1H3,(H,15,16)
InChIKeyTWIPXNMHRXUDRK-UHFFFAOYSA-N
XLogP1.42
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoic acid?
The IUPAC name of 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoic acid (CID 54337244) is 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoic acid.
What is the SMILES notation for 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoic acid?
The canonical SMILES for 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoic acid is CC(C(=O)O)n1c(O)c2c(c1O)CCCC2.
What is the InChIKey of 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoic acid?
The InChIKey is TWIPXNMHRXUDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-6(11(15)16)12-9(13)7-4-2-3-5-8(7)10(12)14/h6,13-14H,2-5H2,1H3,(H,15,16).
What are the key properties of 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoic acid?
2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoic acid has a molecular weight of 225.24 g/mol, XLogP of 1.42, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoic acid is sourced from PubChem (CID 54337244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).