5-(3-chloro-5-fluoro-2-methylphenyl)pyrrolidine-3-carboxylic acid

C12H13ClFNO2 — CID 117397530

IUPAC5-(3-chloro-5-fluoro-2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1c(Cl)cc(F)cc1C1CC(C(=O)O)CN1
InChIInChI=1S/C12H13ClFNO2/c1-6-9(3-8(14)4-10(6)13)11-2-7(5-15-11)12(16)17/h3-4,7,11,15H,2,5H2,1H3,(H,16,17)
InChIKeyJIQLUGOUEWONIP-UHFFFAOYSA-N
MW257.69 g/mol
LogP2.52
Rot. Bonds2

About 5-(3-chloro-5-fluoro-2-methylphenyl)pyrrolidine-3-carboxylic acid

5-(3-chloro-5-fluoro-2-methylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117397530) has the molecular formula C12H13ClFNO2 and a molecular weight of 257.69 g/mol. Its IUPAC name is 5-(3-chloro-5-fluoro-2-methylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloro-5-fluoro-2-methylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117397530
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC Name5-(3-chloro-5-fluoro-2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1c(Cl)cc(F)cc1C1CC(C(=O)O)CN1
InChIInChI=1S/C12H13ClFNO2/c1-6-9(3-8(14)4-10(6)13)11-2-7(5-15-11)12(16)17/h3-4,7,11,15H,2,5H2,1H3,(H,16,17)
InChIKeyJIQLUGOUEWONIP-UHFFFAOYSA-N
XLogP2.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (2S,3R)-2-(2,6-dichlorophenyl)pyrrolidine-3-carboxylate
CID 6485996
Methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate
CID 66731613
Ethyl 4-(5-chloro-2-fluorophenyl)pyrrolidine-3-carboxylate
CID 70252173
4-(3-Chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 118144252
ethyl (3R)-4-(5-chloro-2-fluorophenyl)pyrrolidine-3-carboxylate
CID 121478454
ethyl (3R,4R)-4-(2-chloro-5-fluorophenyl)pyrrolidine-3-carboxylate
CID 121478498
2-(4-Chloro-2-fluorophenyl)piperidine-4-carboxylic acid
CID 123145959
3-[3-Chloro-5-(1,1,1-trifluoropropan-2-yl)phenyl]-3-(methylamino)propanoic acid
CID 130350088
Ethyl 4-(2-chloro-6-fluorophenyl)pyrrolidine-3-carboxylate
CID 134162598
(2R,5S)-5-(3-chloro-5-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 138487446
2-[(3R)-4-(3-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]acetic acid
CID 150489227
4-[1-(3-Chloro-2-fluorophenyl)ethylamino]pentanoic acid
CID 156031785

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-5-fluoro-2-methylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(3-chloro-5-fluoro-2-methylphenyl)pyrrolidine-3-carboxylic acid (CID 117397530) is 5-(3-chloro-5-fluoro-2-methylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(3-chloro-5-fluoro-2-methylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(3-chloro-5-fluoro-2-methylphenyl)pyrrolidine-3-carboxylic acid is Cc1c(Cl)cc(F)cc1C1CC(C(=O)O)CN1.
What is the InChIKey of 5-(3-chloro-5-fluoro-2-methylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JIQLUGOUEWONIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO2/c1-6-9(3-8(14)4-10(6)13)11-2-7(5-15-11)12(16)17/h3-4,7,11,15H,2,5H2,1H3,(H,16,17).
What are the key properties of 5-(3-chloro-5-fluoro-2-methylphenyl)pyrrolidine-3-carboxylic acid?
5-(3-chloro-5-fluoro-2-methylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 257.69 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-5-fluoro-2-methylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117397530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).