3-propyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid

C11H18F3NO2 — CID 64566737

IUPAC3-propyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(CCC(F)(F)F)C1
InChIInChI=1S/C11H18F3NO2/c1-2-3-10(9(16)17)4-6-15(8-10)7-5-11(12,13)14/h2-8H2,1H3,(H,16,17)
InChIKeyQZXYIYMRRLROLF-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.52
Rot. Bonds5

About 3-propyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid

3-propyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid (PubChem CID 64566737) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-propyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-propyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid
PubChem CID64566737
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Name3-propyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(CCC(F)(F)F)C1
InChIInChI=1S/C11H18F3NO2/c1-2-3-10(9(16)17)4-6-15(8-10)7-5-11(12,13)14/h2-8H2,1H3,(H,16,17)
InChIKeyQZXYIYMRRLROLF-UHFFFAOYSA-N
XLogP2.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S*,4S*)-4-isopropyl-1-(4,4,4-trifluorobutanoyl)-3-pyrrolidinecarboxylic acid
CID 72918235
3-(1-Fluoropropyl)pyrrolidine-1,3-dicarboxylic acid
CID 140287201
(3S)-4-(3-boronopropyl)-3-methyl-1-(4,4,4-trifluoro-2-methylbutyl)pyrrolidine-3-carboxylic acid
CID 173767118
1-Tert-butyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 178951391
1-(3-Methoxy-3-methylbutyl)-3-propylpyrrolidine-3-carboxylic acid
CID 103034704
1-[[Ethyl(2,2,2-trifluoroethyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 55055408
2-Methyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]pentanoic acid
CID 55055457
3-Ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-3-carboxylic acid
CID 55165201
1-[[Propyl(2,2,2-trifluoroethyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 62270314
2-Methyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]pentanoic acid
CID 62271212
1-[[Propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 62271395
2-[[Ethyl(2,2,2-trifluoroethyl)amino]methyl]-2-methylpentanoic acid
CID 62271773

Frequently Asked Questions

What is the IUPAC name of 3-propyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-propyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid (CID 64566737) is 3-propyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-propyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-propyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(CCC(F)(F)F)C1.
What is the InChIKey of 3-propyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QZXYIYMRRLROLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-2-3-10(9(16)17)4-6-15(8-10)7-5-11(12,13)14/h2-8H2,1H3,(H,16,17).
What are the key properties of 3-propyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid?
3-propyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 253.26 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 64566737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).