2-[(1S,2R,4S)-2-chloro-4-hydroxycyclopentyl]propanedioic acid

C8H11ClO5 — CID 70591535

IUPAC2-[(1S,2R,4S)-2-chloro-4-hydroxycyclopentyl]propanedioic acid
SMILESO=C(O)C(C(=O)O)[C@@H]1C[C@H](O)C[C@H]1Cl
InChIInChI=1S/C8H11ClO5/c9-5-2-3(10)1-4(5)6(7(11)12)8(13)14/h3-6,10H,1-2H2,(H,11,12)(H,13,14)/t3-,4+,5+/m0/s1
InChIKeyPSURVYZRMAZVIN-VPENINKCSA-N
MW222.62 g/mol
LogP0.15
Rot. Bonds3

About 2-[(1S,2R,4S)-2-chloro-4-hydroxycyclopentyl]propanedioic acid

2-[(1S,2R,4S)-2-chloro-4-hydroxycyclopentyl]propanedioic acid (PubChem CID 70591535) has the molecular formula C8H11ClO5 and a molecular weight of 222.62 g/mol. Its IUPAC name is 2-[(1S,2R,4S)-2-chloro-4-hydroxycyclopentyl]propanedioic acid.

Molecular Properties

Compound Name2-[(1S,2R,4S)-2-chloro-4-hydroxycyclopentyl]propanedioic acid
PubChem CID70591535
Molecular FormulaC8H11ClO5
Molecular Weight222.62 g/mol
Exact Mass222.03
IUPAC Name2-[(1S,2R,4S)-2-chloro-4-hydroxycyclopentyl]propanedioic acid
SMILESO=C(O)C(C(=O)O)[C@@H]1C[C@H](O)C[C@H]1Cl
InChIInChI=1S/C8H11ClO5/c9-5-2-3(10)1-4(5)6(7(11)12)8(13)14/h3-6,10H,1-2H2,(H,11,12)(H,13,14)/t3-,4+,5+/m0/s1
InChIKeyPSURVYZRMAZVIN-VPENINKCSA-N
XLogP0.15
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.62
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(Carboxymethyl)-3-chloro-5-hydroxycyclopentane-1-carboxylic acid
CID 20329895
2-(2-Chloro-4-hydroxycyclopentyl)propanedioic acid
CID 20329896
2-[5-Chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]acetic acid
CID 20329898
2-(5-Chloro-2-formyl-3-hydroxycyclopentyl)acetic acid
CID 23332073
2-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]acetic acid
CID 70591162
(1R,2R,3R,5R)-2-(carboxymethyl)-3-chloro-5-hydroxycyclopentane-1-carboxylic acid
CID 70593371
2-[(1R,2R,3R,5R)-5-chloro-2-formyl-3-hydroxycyclopentyl]acetic acid
CID 88781594
2-(5-Chloro-3-hydroxy-2-methoxycarbonylcyclopentyl)acetic acid
CID 153748642
diethyl 2-chloro-2-[(1R)-3-hydroxycyclopentyl]propanedioate
CID 166689422

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4S)-2-chloro-4-hydroxycyclopentyl]propanedioic acid?
The IUPAC name of 2-[(1S,2R,4S)-2-chloro-4-hydroxycyclopentyl]propanedioic acid (CID 70591535) is 2-[(1S,2R,4S)-2-chloro-4-hydroxycyclopentyl]propanedioic acid.
What is the SMILES notation for 2-[(1S,2R,4S)-2-chloro-4-hydroxycyclopentyl]propanedioic acid?
The canonical SMILES for 2-[(1S,2R,4S)-2-chloro-4-hydroxycyclopentyl]propanedioic acid is O=C(O)C(C(=O)O)[C@@H]1C[C@H](O)C[C@H]1Cl.
What is the InChIKey of 2-[(1S,2R,4S)-2-chloro-4-hydroxycyclopentyl]propanedioic acid?
The InChIKey is PSURVYZRMAZVIN-VPENINKCSA-N. The full InChI is InChI=1S/C8H11ClO5/c9-5-2-3(10)1-4(5)6(7(11)12)8(13)14/h3-6,10H,1-2H2,(H,11,12)(H,13,14)/t3-,4+,5+/m0/s1.
What are the key properties of 2-[(1S,2R,4S)-2-chloro-4-hydroxycyclopentyl]propanedioic acid?
2-[(1S,2R,4S)-2-chloro-4-hydroxycyclopentyl]propanedioic acid has a molecular weight of 222.62 g/mol, XLogP of 0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,4S)-2-chloro-4-hydroxycyclopentyl]propanedioic acid is sourced from PubChem (CID 70591535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).