2-[(1R,2S)-1,2-dideuterio-2-(hydroxymethyl)cyclopent-3-en-1-yl]acetic acid

C8H12O3 — CID 11137713

IUPAC2-[(1R,2S)-1,2-dideuterio-2-(hydroxymethyl)cyclopent-3-en-1-yl]acetic acid
SMILES[2H][C@]1(CC(=O)O)CC=C[C@@]1([2H])CO
InChIInChI=1S/C8H12O3/c9-5-7-3-1-2-6(7)4-8(10)11/h1,3,6-7,9H,2,4-5H2,(H,10,11)/t6-,7+/m1/s1/i6D,7D
InChIKeyGYZLELXIQDELFA-JNFTVNFHSA-N
MW158.19 g/mol
LogP0.65
Rot. Bonds3

About 2-[(1R,2S)-1,2-dideuterio-2-(hydroxymethyl)cyclopent-3-en-1-yl]acetic acid

2-[(1R,2S)-1,2-dideuterio-2-(hydroxymethyl)cyclopent-3-en-1-yl]acetic acid (PubChem CID 11137713) has the molecular formula C8H12O3 and a molecular weight of 158.19 g/mol. Its IUPAC name is 2-[(1R,2S)-1,2-dideuterio-2-(hydroxymethyl)cyclopent-3-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2S)-1,2-dideuterio-2-(hydroxymethyl)cyclopent-3-en-1-yl]acetic acid
PubChem CID11137713
Molecular FormulaC8H12O3
Molecular Weight158.19 g/mol
Exact Mass158.09
IUPAC Name2-[(1R,2S)-1,2-dideuterio-2-(hydroxymethyl)cyclopent-3-en-1-yl]acetic acid
SMILES[2H][C@]1(CC(=O)O)CC=C[C@@]1([2H])CO
InChIInChI=1S/C8H12O3/c9-5-7-3-1-2-6(7)4-8(10)11/h1,3,6-7,9H,2,4-5H2,(H,10,11)/t6-,7+/m1/s1/i6D,7D
InChIKeyGYZLELXIQDELFA-JNFTVNFHSA-N
XLogP0.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.19
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1,2-dideuterio-2-(hydroxymethyl)cyclopent-3-en-1-yl]acetic acid?
The IUPAC name of 2-[(1R,2S)-1,2-dideuterio-2-(hydroxymethyl)cyclopent-3-en-1-yl]acetic acid (CID 11137713) is 2-[(1R,2S)-1,2-dideuterio-2-(hydroxymethyl)cyclopent-3-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R,2S)-1,2-dideuterio-2-(hydroxymethyl)cyclopent-3-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1R,2S)-1,2-dideuterio-2-(hydroxymethyl)cyclopent-3-en-1-yl]acetic acid is [2H][C@]1(CC(=O)O)CC=C[C@@]1([2H])CO.
What is the InChIKey of 2-[(1R,2S)-1,2-dideuterio-2-(hydroxymethyl)cyclopent-3-en-1-yl]acetic acid?
The InChIKey is GYZLELXIQDELFA-JNFTVNFHSA-N. The full InChI is InChI=1S/C8H12O3/c9-5-7-3-1-2-6(7)4-8(10)11/h1,3,6-7,9H,2,4-5H2,(H,10,11)/t6-,7+/m1/s1/i6D,7D.
What are the key properties of 2-[(1R,2S)-1,2-dideuterio-2-(hydroxymethyl)cyclopent-3-en-1-yl]acetic acid?
2-[(1R,2S)-1,2-dideuterio-2-(hydroxymethyl)cyclopent-3-en-1-yl]acetic acid has a molecular weight of 158.19 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-1,2-dideuterio-2-(hydroxymethyl)cyclopent-3-en-1-yl]acetic acid is sourced from PubChem (CID 11137713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).