1-[1-(2,5-difluorophenyl)ethyl]-3-propylpyrrolidine-3-carboxylic acid

C16H21F2NO2 — CID 65064384

IUPAC1-[1-(2,5-difluorophenyl)ethyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(C)c2cc(F)ccc2F)C1
InChIInChI=1S/C16H21F2NO2/c1-3-6-16(15(20)21)7-8-19(10-16)11(2)13-9-12(17)4-5-14(13)18/h4-5,9,11H,3,6-8,10H2,1-2H3,(H,20,21)
InChIKeyAGAGIOYMMLKECD-UHFFFAOYSA-N
MW297.34 g/mol
LogP3.60
Rot. Bonds5

About 1-[1-(2,5-difluorophenyl)ethyl]-3-propylpyrrolidine-3-carboxylic acid

1-[1-(2,5-difluorophenyl)ethyl]-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 65064384) has the molecular formula C16H21F2NO2 and a molecular weight of 297.34 g/mol. Its IUPAC name is 1-[1-(2,5-difluorophenyl)ethyl]-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,5-difluorophenyl)ethyl]-3-propylpyrrolidine-3-carboxylic acid
PubChem CID65064384
Molecular FormulaC16H21F2NO2
Molecular Weight297.34 g/mol
Exact Mass297.15
IUPAC Name1-[1-(2,5-difluorophenyl)ethyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(C)c2cc(F)ccc2F)C1
InChIInChI=1S/C16H21F2NO2/c1-3-6-16(15(20)21)7-8-19(10-16)11(2)13-9-12(17)4-5-14(13)18/h4-5,9,11H,3,6-8,10H2,1-2H3,(H,20,21)
InChIKeyAGAGIOYMMLKECD-UHFFFAOYSA-N
XLogP3.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(2,5-difluorophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid
CID 65068630
3-ethyl-1-[1-(4-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65064332
1-[1-(3,4-dichlorophenyl)ethyl]-3-propylpyrrolidine-3-carboxylic acid
CID 65068465
1-[1-(5-fluoro-2-pyridinyl)propyl]-3-propylpyrrolidine-3-carboxylic acid
CID 115941701
1-[1-(1-methylpyrazol-4-yl)ethyl]-3-propylpyrrolidine-3-carboxylic acid
CID 65068753
1-(3-methylbutan-2-yl)-3-propylpyrrolidine-3-carboxylic acid
CID 65064430
1-(1-amino-1-oxopropan-2-yl)-3-propylpyrrolidine-3-carboxylic acid
CID 63148765
1-(2,6-dimethylheptan-4-yl)-3-propylpyrrolidine-3-carboxylic acid
CID 114866937
1-[1-(furan-2-yl)propan-2-yl]-3-propylpyrrolidine-3-carboxylic acid
CID 65068895
1-(4-bromo-2-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63144760
1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid
CID 65066796
1-[1-(2-bromophenyl)ethyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 65063744

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-difluorophenyl)ethyl]-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2,5-difluorophenyl)ethyl]-3-propylpyrrolidine-3-carboxylic acid (CID 65064384) is 1-[1-(2,5-difluorophenyl)ethyl]-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2,5-difluorophenyl)ethyl]-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2,5-difluorophenyl)ethyl]-3-propylpyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(C(C)c2cc(F)ccc2F)C1.
What is the InChIKey of 1-[1-(2,5-difluorophenyl)ethyl]-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is AGAGIOYMMLKECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO2/c1-3-6-16(15(20)21)7-8-19(10-16)11(2)13-9-12(17)4-5-14(13)18/h4-5,9,11H,3,6-8,10H2,1-2H3,(H,20,21).
What are the key properties of 1-[1-(2,5-difluorophenyl)ethyl]-3-propylpyrrolidine-3-carboxylic acid?
1-[1-(2,5-difluorophenyl)ethyl]-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 297.34 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-difluorophenyl)ethyl]-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65064384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).