4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid

C9H12F3NO3 — CID 174905855

IUPAC4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1CCCC1C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c10-9(11,12)6-2-1-5-13(6)7(14)3-4-8(15)16/h6H,1-5H2,(H,15,16)
InChIKeyCDNNOJNBELEXPQ-UHFFFAOYSA-N
MW239.19 g/mol
LogP1.40
Rot. Bonds3

About 4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid

4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid (PubChem CID 174905855) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is 4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid
PubChem CID174905855
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1CCCC1C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c10-9(11,12)6-2-1-5-13(6)7(14)3-4-8(15)16/h6H,1-5H2,(H,15,16)
InChIKeyCDNNOJNBELEXPQ-UHFFFAOYSA-N
XLogP1.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Oxo-4-(pyrrolidin-1-yl)butanoic acid
CID 853808
4-(3,3-Difluoropyrrolidin-1-yl)-4-oxobutanoic acid
CID 116991710
4-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-4-oxobutanoic acid
CID 166430598
4-(6,6-Difluoro-4-azaspiro[2.4]heptan-4-yl)-4-oxobutanoic acid
CID 169106218
4-(2-Cyano-4,4-difluoropyrrolidin-1-yl)-4-oxobutanoic acid;ethane
CID 169106255
4-Oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 54875334
4-Oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 60949185
4-Oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 60949294
4-[2,2,2-trifluoro-N-(propan-2-yl)acetamido]butanoic acid
CID 61000337
4-[Ethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 61603395
4-[Cyclopropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 61605707
4-[Methyl(3,3,3-trifluoropropyl)amino]-4-oxobutanoic acid
CID 65533257

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid?
The IUPAC name of 4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid (CID 174905855) is 4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid is O=C(O)CCC(=O)N1CCCC1C(F)(F)F.
What is the InChIKey of 4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid?
The InChIKey is CDNNOJNBELEXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c10-9(11,12)6-2-1-5-13(6)7(14)3-4-8(15)16/h6H,1-5H2,(H,15,16).
What are the key properties of 4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid?
4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid has a molecular weight of 239.19 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 174905855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).