2-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]acetic acid

C8H13ClO4 — CID 70591162

IUPAC2-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]acetic acid
SMILESO=C(O)C[C@@H]1[C@@H](CO)[C@H](O)C[C@H]1Cl
InChIInChI=1S/C8H13ClO4/c9-6-2-7(11)5(3-10)4(6)1-8(12)13/h4-7,10-11H,1-3H2,(H,12,13)/t4-,5-,6-,7-/m1/s1
InChIKeyPFGCSXRIQAOXCS-DBRKOABJSA-N
MW208.64 g/mol
LogP0.06
Rot. Bonds3

About 2-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]acetic acid

2-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]acetic acid (PubChem CID 70591162) has the molecular formula C8H13ClO4 and a molecular weight of 208.64 g/mol. Its IUPAC name is 2-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]acetic acid
PubChem CID70591162
Molecular FormulaC8H13ClO4
Molecular Weight208.64 g/mol
Exact Mass208.05
IUPAC Name2-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]acetic acid
SMILESO=C(O)C[C@@H]1[C@@H](CO)[C@H](O)C[C@H]1Cl
InChIInChI=1S/C8H13ClO4/c9-6-2-7(11)5(3-10)4(6)1-8(12)13/h4-7,10-11H,1-3H2,(H,12,13)/t4-,5-,6-,7-/m1/s1
InChIKeyPFGCSXRIQAOXCS-DBRKOABJSA-N
XLogP0.06
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.64
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]acetic acid?
The IUPAC name of 2-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]acetic acid (CID 70591162) is 2-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]acetic acid?
The canonical SMILES for 2-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]acetic acid is O=C(O)C[C@@H]1[C@@H](CO)[C@H](O)C[C@H]1Cl.
What is the InChIKey of 2-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]acetic acid?
The InChIKey is PFGCSXRIQAOXCS-DBRKOABJSA-N. The full InChI is InChI=1S/C8H13ClO4/c9-6-2-7(11)5(3-10)4(6)1-8(12)13/h4-7,10-11H,1-3H2,(H,12,13)/t4-,5-,6-,7-/m1/s1.
What are the key properties of 2-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]acetic acid?
2-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]acetic acid has a molecular weight of 208.64 g/mol, XLogP of 0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]acetic acid is sourced from PubChem (CID 70591162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).