2-ethyl-1-[1-(4-fluorophenyl)propan-2-yl]pyrrolidine-2-carboxylic acid

C16H22FNO2 — CID 114834844

IUPAC2-ethyl-1-[1-(4-fluorophenyl)propan-2-yl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(C)Cc1ccc(F)cc1
InChIInChI=1S/C16H22FNO2/c1-3-16(15(19)20)9-4-10-18(16)12(2)11-13-5-7-14(17)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3,(H,19,20)
InChIKeyXAPMBKOYIGUKMS-UHFFFAOYSA-N
MW279.36 g/mol
LogP3.09
Rot. Bonds5

About 2-ethyl-1-[1-(4-fluorophenyl)propan-2-yl]pyrrolidine-2-carboxylic acid

2-ethyl-1-[1-(4-fluorophenyl)propan-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 114834844) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-ethyl-1-[1-(4-fluorophenyl)propan-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-[1-(4-fluorophenyl)propan-2-yl]pyrrolidine-2-carboxylic acid
PubChem CID114834844
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Name2-ethyl-1-[1-(4-fluorophenyl)propan-2-yl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(C)Cc1ccc(F)cc1
InChIInChI=1S/C16H22FNO2/c1-3-16(15(19)20)9-4-10-18(16)12(2)11-13-5-7-14(17)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3,(H,19,20)
InChIKeyXAPMBKOYIGUKMS-UHFFFAOYSA-N
XLogP3.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-1-[1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 83080564
2-ethyl-1-[1-(2-fluorophenyl)propan-2-yl]pyrrolidine-2-carboxylic acid
CID 114834843
2-ethyl-1-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-2-carboxylic acid
CID 83062903
2-ethyl-1-(1-phenylbutan-2-yl)pyrrolidine-2-carboxylic acid
CID 83079586
2-ethyl-1-[1-(3-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 83080388
2-ethyl-1-(1-phenylethyl)pyrrolidine-2-carboxylic acid
CID 83080387
2-ethyl-1-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 83061006
2-ethyl-1-[1-(4-ethylphenyl)propyl]pyrrolidine-2-carboxylic acid
CID 83065191
2-ethyl-1-[1-(1-methylcyclopropyl)ethyl]pyrrolidine-2-carboxylic acid
CID 83080824
1-[1-(2,4-dimethylphenyl)ethyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83080641
1-[1-(dimethylamino)-1-oxopropan-2-yl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83079579
2-ethyl-1-[1-(ethylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
CID 83070935

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[1-(4-fluorophenyl)propan-2-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-[1-(4-fluorophenyl)propan-2-yl]pyrrolidine-2-carboxylic acid (CID 114834844) is 2-ethyl-1-[1-(4-fluorophenyl)propan-2-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-[1-(4-fluorophenyl)propan-2-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-[1-(4-fluorophenyl)propan-2-yl]pyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(C)Cc1ccc(F)cc1.
What is the InChIKey of 2-ethyl-1-[1-(4-fluorophenyl)propan-2-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is XAPMBKOYIGUKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-3-16(15(19)20)9-4-10-18(16)12(2)11-13-5-7-14(17)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3,(H,19,20).
What are the key properties of 2-ethyl-1-[1-(4-fluorophenyl)propan-2-yl]pyrrolidine-2-carboxylic acid?
2-ethyl-1-[1-(4-fluorophenyl)propan-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 279.36 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[1-(4-fluorophenyl)propan-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 114834844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).