4-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]butanoic acid

C10H15F3N2O3 — CID 55227462

IUPAC4-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C10H15F3N2O3/c11-10(12,13)9(3-5-14-6-9)8(18)15-4-1-2-7(16)17/h14H,1-6H2,(H,15,18)(H,16,17)
InChIKeyNJGKDRTXEQOMDO-UHFFFAOYSA-N
MW268.23 g/mol
LogP0.51
Rot. Bonds5

About 4-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]butanoic acid

4-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]butanoic acid (PubChem CID 55227462) has the molecular formula C10H15F3N2O3 and a molecular weight of 268.23 g/mol. Its IUPAC name is 4-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]butanoic acid
PubChem CID55227462
Molecular FormulaC10H15F3N2O3
Molecular Weight268.23 g/mol
Exact Mass268.10
IUPAC Name4-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C10H15F3N2O3/c11-10(12,13)9(3-5-14-6-9)8(18)15-4-1-2-7(16)17/h14H,1-6H2,(H,15,18)(H,16,17)
InChIKeyNJGKDRTXEQOMDO-UHFFFAOYSA-N
XLogP0.51
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(Trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 45026867
3-(Trifluoromethyl)pyrrolidine-3-carboxylic acid hydrochloride
CID 47002768
2,6-Diazaspiro[3.4]octan-7-one; trifluoroacetic acid
CID 134611665
3-(Difluoromethyl)pyrrolidine-3-carboxylic acid hydrochloride
CID 119056923
(4R)-4-(aminomethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 170911342
(3S)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 51647574
(3S)-N,N-dimethylpyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 68475059
(3R)-N,N-dimethylpyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 68476174
(3S)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 68647412
Pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 77532959
2,7-Diazaspiro[4.4]nonan-1-one 2,2,2-trifluoroacetate
CID 84819414
(3R)-pyrrolidine-3-carboxylic acid;2,2,2-trifluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]acetamide
CID 159722594

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]butanoic acid (CID 55227462) is 4-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)C1(C(F)(F)F)CCNC1.
What is the InChIKey of 4-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
The InChIKey is NJGKDRTXEQOMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O3/c11-10(12,13)9(3-5-14-6-9)8(18)15-4-1-2-7(16)17/h14H,1-6H2,(H,15,18)(H,16,17).
What are the key properties of 4-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
4-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]butanoic acid has a molecular weight of 268.23 g/mol, XLogP of 0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 55227462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).