5-(5-chloro-2,3-difluoro-4-hydroxyphenyl)pyrrolidine-3-carboxylic acid

C11H10ClF2NO3 — CID 117445079

IUPAC5-(5-chloro-2,3-difluoro-4-hydroxyphenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2cc(Cl)c(O)c(F)c2F)C1
InChIInChI=1S/C11H10ClF2NO3/c12-6-2-5(8(13)9(14)10(6)16)7-1-4(3-15-7)11(17)18/h2,4,7,15-16H,1,3H2,(H,17,18)
InChIKeyYNUHJWITYYKDCA-UHFFFAOYSA-N
MW277.65 g/mol
LogP2.06
Rot. Bonds2

About 5-(5-chloro-2,3-difluoro-4-hydroxyphenyl)pyrrolidine-3-carboxylic acid

5-(5-chloro-2,3-difluoro-4-hydroxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117445079) has the molecular formula C11H10ClF2NO3 and a molecular weight of 277.65 g/mol. Its IUPAC name is 5-(5-chloro-2,3-difluoro-4-hydroxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-chloro-2,3-difluoro-4-hydroxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117445079
Molecular FormulaC11H10ClF2NO3
Molecular Weight277.65 g/mol
Exact Mass277.03
IUPAC Name5-(5-chloro-2,3-difluoro-4-hydroxyphenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2cc(Cl)c(O)c(F)c2F)C1
InChIInChI=1S/C11H10ClF2NO3/c12-6-2-5(8(13)9(14)10(6)16)7-1-4(3-15-7)11(17)18/h2,4,7,15-16H,1,3H2,(H,17,18)
InChIKeyYNUHJWITYYKDCA-UHFFFAOYSA-N
XLogP2.06
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.65
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-Chloro-4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid
CID 61681957
2-chloro-6-fluoro-4-[(2S)-pyrrolidin-2-yl]phenol
CID 66518687
2-chloro-6-fluoro-4-[(2R)-pyrrolidin-2-yl]phenol
CID 66518688
2-Chloro-6-fluoro-4-pyrrolidin-2-ylphenol
CID 77131508
2-Chloro-3-fluoro-4-pyrrolidin-2-ylphenol
CID 84041451
3-Amino-2-(3-chloro-5-fluoro-4-hydroxyphenyl)propanoic acid
CID 84043588
3-Amino-3-(3-chloro-5-fluoro-4-hydroxyphenyl)propanoic acid
CID 84043589
3-Amino-3-(3-chloro-2-fluoro-4-hydroxyphenyl)propanoic acid
CID 84043593
2-Chloro-5-fluoro-4-pyrrolidin-2-ylphenol
CID 84681370
3-Amino-3-(5-chloro-2-fluoro-4-hydroxyphenyl)propanoic acid
CID 84697196
4-Amino-4-(3-chloro-2-fluoro-4-hydroxyphenyl)butanoic acid
CID 84706201
4-Amino-4-(3-chloro-5-fluoro-4-hydroxyphenyl)butanoic acid
CID 84706208

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2,3-difluoro-4-hydroxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(5-chloro-2,3-difluoro-4-hydroxyphenyl)pyrrolidine-3-carboxylic acid (CID 117445079) is 5-(5-chloro-2,3-difluoro-4-hydroxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(5-chloro-2,3-difluoro-4-hydroxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(5-chloro-2,3-difluoro-4-hydroxyphenyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CNC(c2cc(Cl)c(O)c(F)c2F)C1.
What is the InChIKey of 5-(5-chloro-2,3-difluoro-4-hydroxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YNUHJWITYYKDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF2NO3/c12-6-2-5(8(13)9(14)10(6)16)7-1-4(3-15-7)11(17)18/h2,4,7,15-16H,1,3H2,(H,17,18).
What are the key properties of 5-(5-chloro-2,3-difluoro-4-hydroxyphenyl)pyrrolidine-3-carboxylic acid?
5-(5-chloro-2,3-difluoro-4-hydroxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 277.65 g/mol, XLogP of 2.06, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2,3-difluoro-4-hydroxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117445079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).