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

C12H20F3NO3 — CID 106978659

IUPAC2-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1CCOCC(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-2-4-11(10(17)18)5-3-6-16(11)7-8-19-9-12(13,14)15/h2-9H2,1H3,(H,17,18)
InChIKeyHBWPKIBCDJNSHZ-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.28
Rot. Bonds7

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

2-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 106978659) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylic acid
PubChem CID106978659
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name2-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1CCOCC(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-2-4-11(10(17)18)5-3-6-16(11)7-8-19-9-12(13,14)15/h2-9H2,1H3,(H,17,18)
InChIKeyHBWPKIBCDJNSHZ-UHFFFAOYSA-N
XLogP2.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.28
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

methyl (4R)-1-tert-butyl-4-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134861852
methyl (2S,3S)-1-tert-butyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134862802
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
Ethyl 1-methylidene-2-(2,2,2-trifluoroethyl)pyrrolidin-1-ium-2-carboxylate
CID 123631808
(2S)-1-methyl-2-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 129081015
Ethyl 4,4-difluoro-1-(2-methylpentan-3-yl)pyrrolidine-2-carboxylate
CID 153225332
(2R)-1-[(2R)-2-fluoropropyl]-2-methylpyrrolidine-2-carboxylic acid
CID 167294981
methyl (2R)-1-(2-fluoroethyl)-2-methylpyrrolidine-2-carboxylate
CID 169131336
ethyl (2R,3S)-3-(fluoromethyl)-1,2-dimethylpyrrolidine-2-carboxylate
CID 169131347
rel-ethyl (2R,7aS)-2-fluorotetrahydro-1H-pyrrolizine-7a(5H)-carboxylate
CID 169184164

Frequently Asked Questions

What is the IUPAC name of 2-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylic acid (CID 106978659) is 2-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylic acid is CCCC1(C(=O)O)CCCN1CCOCC(F)(F)F.
What is the InChIKey of 2-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HBWPKIBCDJNSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-2-4-11(10(17)18)5-3-6-16(11)7-8-19-9-12(13,14)15/h2-9H2,1H3,(H,17,18).
What are the key properties of 2-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylic acid?
2-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 283.29 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106978659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).