3-(2-cyclopentylpyrrolidin-1-yl)-4,4,4-trifluorobutanoic acid

C13H20F3NO2 — CID 63067625

IUPAC3-(2-cyclopentylpyrrolidin-1-yl)-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(N1CCCC1C1CCCC1)C(F)(F)F
InChIInChI=1S/C13H20F3NO2/c14-13(15,16)11(8-12(18)19)17-7-3-6-10(17)9-4-1-2-5-9/h9-11H,1-8H2,(H,18,19)
InChIKeyJEDPGRXOYXLYAX-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.05
Rot. Bonds4

About 3-(2-cyclopentylpyrrolidin-1-yl)-4,4,4-trifluorobutanoic acid

3-(2-cyclopentylpyrrolidin-1-yl)-4,4,4-trifluorobutanoic acid (PubChem CID 63067625) has the molecular formula C13H20F3NO2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-(2-cyclopentylpyrrolidin-1-yl)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(2-cyclopentylpyrrolidin-1-yl)-4,4,4-trifluorobutanoic acid
PubChem CID63067625
Molecular FormulaC13H20F3NO2
Molecular Weight279.30 g/mol
Exact Mass279.14
IUPAC Name3-(2-cyclopentylpyrrolidin-1-yl)-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(N1CCCC1C1CCCC1)C(F)(F)F
InChIInChI=1S/C13H20F3NO2/c14-13(15,16)11(8-12(18)19)17-7-3-6-10(17)9-4-1-2-5-9/h9-11H,1-8H2,(H,18,19)
InChIKeyJEDPGRXOYXLYAX-UHFFFAOYSA-N
XLogP3.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,4,4-trifluoro-3-[2-(hydroxymethyl)piperidin-1-yl]butanoic acid
CID 83825569
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-aminopropanoic acid
CID 102725793
3-(3-aminopiperidin-1-yl)-4,4,4-trifluorobutanoic acid
CID 83824790
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylbutanoic acid
CID 79406675
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-amino-N-propan-2-ylbutanamide
CID 102725796
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid
CID 43409735
3-[4-(dimethylamino)piperidin-1-yl]-4,4,4-trifluorobutanoic acid
CID 63068448
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid;hydrochloride
CID 67010209
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1,1,1-trifluoropentan-3-amine
CID 65319020
3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid
CID 66138921
methyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-aminopropanoate
CID 102725778
3-[3-(dimethylamino)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid
CID 55225240

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopentylpyrrolidin-1-yl)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(2-cyclopentylpyrrolidin-1-yl)-4,4,4-trifluorobutanoic acid (CID 63067625) is 3-(2-cyclopentylpyrrolidin-1-yl)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(2-cyclopentylpyrrolidin-1-yl)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(2-cyclopentylpyrrolidin-1-yl)-4,4,4-trifluorobutanoic acid is O=C(O)CC(N1CCCC1C1CCCC1)C(F)(F)F.
What is the InChIKey of 3-(2-cyclopentylpyrrolidin-1-yl)-4,4,4-trifluorobutanoic acid?
The InChIKey is JEDPGRXOYXLYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO2/c14-13(15,16)11(8-12(18)19)17-7-3-6-10(17)9-4-1-2-5-9/h9-11H,1-8H2,(H,18,19).
What are the key properties of 3-(2-cyclopentylpyrrolidin-1-yl)-4,4,4-trifluorobutanoic acid?
3-(2-cyclopentylpyrrolidin-1-yl)-4,4,4-trifluorobutanoic acid has a molecular weight of 279.30 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopentylpyrrolidin-1-yl)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 63067625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).