4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid

C11H15F3N2O4 — CID 43170784

IUPAC4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C11H15F3N2O4/c12-11(13,14)6-16-5-7(4-8(16)17)10(20)15-3-1-2-9(18)19/h7H,1-6H2,(H,15,20)(H,18,19)
InChIKeyNJFNXPWMMXCHRI-UHFFFAOYSA-N
MW296.25 g/mol
LogP0.38
Rot. Bonds6

About 4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid

4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid (PubChem CID 43170784) has the molecular formula C11H15F3N2O4 and a molecular weight of 296.25 g/mol. Its IUPAC name is 4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid
PubChem CID43170784
Molecular FormulaC11H15F3N2O4
Molecular Weight296.25 g/mol
Exact Mass296.10
IUPAC Name4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C11H15F3N2O4/c12-11(13,14)6-16-5-7(4-8(16)17)10(20)15-3-1-2-9(18)19/h7H,1-6H2,(H,15,20)(H,18,19)
InChIKeyNJFNXPWMMXCHRI-UHFFFAOYSA-N
XLogP0.38
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-fluorophenoxy)butyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 55607680
(3R)-N-[3-(3-fluorophenyl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 95234126
6-[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]amino]hexanoic acid
CID 43352899
(3R)-3-methyl-3-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]pentanoic acid
CID 124685172
(3R)-5-oxo-N-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 95130119
5-oxo-N-[(E)-3-phenylprop-2-enyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 75407299
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 55721991
4-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 125148865
4-[[(3S)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 125148866
N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 120945140
2-[1-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclobutyl]acetic acid
CID 129466521
(3S)-N-[2-(2-methoxyphenyl)ethyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 35697948

Frequently Asked Questions

What is the IUPAC name of 4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid (CID 43170784) is 4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)C1CC(=O)N(CC(F)(F)F)C1.
What is the InChIKey of 4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
The InChIKey is NJFNXPWMMXCHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O4/c12-11(13,14)6-16-5-7(4-8(16)17)10(20)15-3-1-2-9(18)19/h7H,1-6H2,(H,15,20)(H,18,19).
What are the key properties of 4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid has a molecular weight of 296.25 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 43170784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).