1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid

C14H17ClFNO2 — CID 114489125

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1Cc1cccc(Cl)c1F
InChIInChI=1S/C14H17ClFNO2/c1-2-14(13(18)19)7-4-8-17(14)9-10-5-3-6-11(15)12(10)16/h3,5-6H,2,4,7-9H2,1H3,(H,18,19)
InChIKeyYQVZQNXXLWLFLJ-UHFFFAOYSA-N
MW285.75 g/mol
LogP3.31
Rot. Bonds4

About 1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid

1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 114489125) has the molecular formula C14H17ClFNO2 and a molecular weight of 285.75 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID114489125
Molecular FormulaC14H17ClFNO2
Molecular Weight285.75 g/mol
Exact Mass285.09
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1Cc1cccc(Cl)c1F
InChIInChI=1S/C14H17ClFNO2/c1-2-14(13(18)19)7-4-8-17(14)9-10-5-3-6-11(15)12(10)16/h3,5-6H,2,4,7-9H2,1H3,(H,18,19)
InChIKeyYQVZQNXXLWLFLJ-UHFFFAOYSA-N
XLogP3.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83070927
1-[(2-chloro-6-methoxyphenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 104819008
1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 114489088
1-[(2-bromo-4-chlorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83079591
1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83065147
2-ethyl-1-(2-phenylethyl)pyrrolidine-2-carboxylic acid
CID 83080889
1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83080124
1-[(3-bromo-4-fluorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83080284
1-[(3-bromofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 106889586
1-[(2-chlorophenyl)methylcarbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83060928
1-[(4-bromo-2-nitrophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 114382098
1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83070479

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid (CID 114489125) is 1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1Cc1cccc(Cl)c1F.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is YQVZQNXXLWLFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO2/c1-2-14(13(18)19)7-4-8-17(14)9-10-5-3-6-11(15)12(10)16/h3,5-6H,2,4,7-9H2,1H3,(H,18,19).
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid?
1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 285.75 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 114489125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).