2-chloro-3-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoic acid

C11H12ClNO4 — CID 163206835

IUPAC2-chloro-3-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2C[C@H](O)[C@@H](O)C2)c1Cl
InChIInChI=1S/C11H12ClNO4/c12-10-6(11(16)17)2-1-3-7(10)13-4-8(14)9(15)5-13/h1-3,8-9,14-15H,4-5H2,(H,16,17)/t8-,9-/m0/s1
InChIKeyFHALPFWLNQAJIG-IUCAKERBSA-N
MW257.67 g/mol
LogP0.58
Rot. Bonds2

About 2-chloro-3-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoic acid

2-chloro-3-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoic acid (PubChem CID 163206835) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is 2-chloro-3-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-3-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoic acid
PubChem CID163206835
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name2-chloro-3-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2C[C@H](O)[C@@H](O)C2)c1Cl
InChIInChI=1S/C11H12ClNO4/c12-10-6(11(16)17)2-1-3-7(10)13-4-8(14)9(15)5-13/h1-3,8-9,14-15H,4-5H2,(H,16,17)/t8-,9-/m0/s1
InChIKeyFHALPFWLNQAJIG-IUCAKERBSA-N
XLogP0.58
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-3-morpholin-4-ylbenzoic acid
CID 155573324
2-amino-3-(3,4-dihydroxypyrrolidin-1-yl)benzamide
CID 106673191
lithium 2-chloro-3-[3-(hydroxymethyl)azetidin-1-yl]benzoate
CID 163206826
2-(3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 83819594
2-(3-fluoroazetidin-1-yl)benzoic acid
CID 105448715
2-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]benzoic acid
CID 107214692
2-(3-hydroxy-4-methylpiperidin-1-yl)benzoic acid
CID 102958633
(3-carboxy-2-chlorophenyl)mercury
CID 3029247
4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carbonyl chloride
CID 135342163
2-methyl-3-(3-propylazetidin-1-yl)benzoic acid
CID 79694658
methyl 2-chloro-3-morpholin-4-ylbenzoate
CID 166766817
1-[4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone
CID 145286557

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoic acid?
The IUPAC name of 2-chloro-3-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoic acid (CID 163206835) is 2-chloro-3-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-3-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-3-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoic acid is O=C(O)c1cccc(N2C[C@H](O)[C@@H](O)C2)c1Cl.
What is the InChIKey of 2-chloro-3-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoic acid?
The InChIKey is FHALPFWLNQAJIG-IUCAKERBSA-N. The full InChI is InChI=1S/C11H12ClNO4/c12-10-6(11(16)17)2-1-3-7(10)13-4-8(14)9(15)5-13/h1-3,8-9,14-15H,4-5H2,(H,16,17)/t8-,9-/m0/s1.
What are the key properties of 2-chloro-3-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoic acid?
2-chloro-3-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoic acid has a molecular weight of 257.67 g/mol, XLogP of 0.58, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 163206835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).