2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid

C13H22F3NO3 — CID 106978909

IUPAC2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1CCCOCC(F)(F)F
InChIInChI=1S/C13H22F3NO3/c1-2-5-12(11(18)19)6-3-7-17(12)8-4-9-20-10-13(14,15)16/h2-10H2,1H3,(H,18,19)
InChIKeyQBEXKPPKYNKIRT-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.67
Rot. Bonds8

About 2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid

2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid (PubChem CID 106978909) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid
PubChem CID106978909
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Name2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1CCCOCC(F)(F)F
InChIInChI=1S/C13H22F3NO3/c1-2-5-12(11(18)19)6-3-7-17(12)8-4-9-20-10-13(14,15)16/h2-10H2,1H3,(H,18,19)
InChIKeyQBEXKPPKYNKIRT-UHFFFAOYSA-N
XLogP2.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4,4-Difluoro-2-hydroxy-3-methylhexyl)pyrrolidine-2-carboxylic acid
CID 69626667
(2R)-3,3-difluoro-1,2-dimethylpyrrolidine-2-carboxylic acid
CID 69719567
1-Methyl-2-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 84739700
(2S)-1-methyl-2-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 129081015
(2R)-1-[(2R)-2-fluoropropyl]-2-methylpyrrolidine-2-carboxylic acid
CID 167294981
Methyl 2-(2-fluoroethyl)-1-methylpyrrolidine-2-carboxylate
CID 170356914
1-(3-Methoxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 172809905
1-Ethoxycarbonyl-4,4-difluoro-2-(3-iodopropyl)pyrrolidine-2-carboxylic acid
CID 172812116
2-Butoxycarbonyl-4,4-difluoro-2-methylpyrrolidine-1-carboxylic acid
CID 174758999
1-[3-(2,2,2-Trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid
CID 54961875
2-Methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylic acid
CID 64370100
2-Methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxylic acid
CID 64370109

Frequently Asked Questions

What is the IUPAC name of 2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid (CID 106978909) is 2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid is CCCC1(C(=O)O)CCCN1CCCOCC(F)(F)F.
What is the InChIKey of 2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QBEXKPPKYNKIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-2-5-12(11(18)19)6-3-7-17(12)8-4-9-20-10-13(14,15)16/h2-10H2,1H3,(H,18,19).
What are the key properties of 2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid?
2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid has a molecular weight of 297.32 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106978909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).