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

C12H20F3NO3 — CID 83079929

IUPAC2-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1CCCOCC(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-2-11(10(17)18)5-3-6-16(11)7-4-8-19-9-12(13,14)15/h2-9H2,1H3,(H,17,18)
InChIKeyULKPGDCEVUDNIN-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.28
Rot. Bonds7

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

2-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid (PubChem CID 83079929) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid
PubChem CID83079929
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name2-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1CCCOCC(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-2-11(10(17)18)5-3-6-16(11)7-4-8-19-9-12(13,14)15/h2-9H2,1H3,(H,17,18)
InChIKeyULKPGDCEVUDNIN-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

2-ethyl-1-octylpyrrolidine-2-carboxylic acid
CID 83079650
1-decyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83080199
1-(3-aminopropyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83080806
3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-3-carboxylic acid
CID 63136364
1-(2-aminoethyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83070850
2-ethyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2-carboxylic acid
CID 83070929
1-(2-methoxyethyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106979011
1-[2-(3,5-dimethylphenoxy)ethyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83063395
2-ethyl-1-(2-methylpropyl)pyrrolidine-2-carboxylic acid
CID 83070563
2-ethyl-1-(2-phenylethyl)pyrrolidine-2-carboxylic acid
CID 83080889
1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentane-1-carboxylic acid
CID 62738365
2-ethyl-1-prop-2-ynylpyrrolidine-2-carboxylic acid
CID 83080106

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid (CID 83079929) is 2-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1CCCOCC(F)(F)F.
What is the InChIKey of 2-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ULKPGDCEVUDNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-2-11(10(17)18)5-3-6-16(11)7-4-8-19-9-12(13,14)15/h2-9H2,1H3,(H,17,18).
What are the key properties of 2-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid?
2-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]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-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83079929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).