[4-[[2-(carboxymethyl)-4-oxoazetidine-1-carbonyl]amino]phenyl]methylazanium;2,2,2-trifluoroacetate

C15H16F3N3O6 — CID 90645090

IUPAC[4-[[2-(carboxymethyl)-4-oxoazetidine-1-carbonyl]amino]phenyl]methylazanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]Cc1ccc(NC(=O)N2C(=O)CC2CC(=O)O)cc1
InChIInChI=1S/C13H15N3O4.C2HF3O2/c14-7-8-1-3-9(4-2-8)15-13(20)16-10(5-11(16)17)6-12(18)19;3-2(4,5)1(6)7/h1-4,10H,5-7,14H2,(H,15,20)(H,18,19);(H,6,7)
InChIKeyALHCVQGOFZMXLB-UHFFFAOYSA-N
MW391.30 g/mol
LogP-0.67
Rot. Bonds4

About [4-[[2-(carboxymethyl)-4-oxoazetidine-1-carbonyl]amino]phenyl]methylazanium;2,2,2-trifluoroacetate

[4-[[2-(carboxymethyl)-4-oxoazetidine-1-carbonyl]amino]phenyl]methylazanium;2,2,2-trifluoroacetate (PubChem CID 90645090) has the molecular formula C15H16F3N3O6 and a molecular weight of 391.30 g/mol. Its IUPAC name is [4-[[2-(carboxymethyl)-4-oxoazetidine-1-carbonyl]amino]phenyl]methylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[[2-(carboxymethyl)-4-oxoazetidine-1-carbonyl]amino]phenyl]methylazanium;2,2,2-trifluoroacetate
PubChem CID90645090
Molecular FormulaC15H16F3N3O6
Molecular Weight391.30 g/mol
Exact Mass391.10
IUPAC Name[4-[[2-(carboxymethyl)-4-oxoazetidine-1-carbonyl]amino]phenyl]methylazanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]Cc1ccc(NC(=O)N2C(=O)CC2CC(=O)O)cc1
InChIInChI=1S/C13H15N3O4.C2HF3O2/c14-7-8-1-3-9(4-2-8)15-13(20)16-10(5-11(16)17)6-12(18)19;3-2(4,5)1(6)7/h1-4,10H,5-7,14H2,(H,15,20)(H,18,19);(H,6,7)
InChIKeyALHCVQGOFZMXLB-UHFFFAOYSA-N
XLogP-0.67
TPSA154.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [4-[[2-(carboxymethyl)-4-oxoazetidine-1-carbonyl]amino]phenyl]methylazanium;2,2,2-trifluoroacetate 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

2-[1-[(4-Aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 162673161
1-p-Tolylcarbamoyl-piperidine-3-carboxylic acid
CID 3153620
(2S)-1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 145948475
Integrin modulator 1
CID 154734317
4-Carbamoyl-2-[2-({[3-(trifluoromethyl)phenyl]amino}carbonylamino)acetylamino] butanoic acid
CID 4344480
2-[1-[[4-(Aminomethyl)phenyl]carbamoyl]-4-oxoazetidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 145948473
2-[[2-[1-[[4-(Aminomethyl)phenyl]carbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]acetic acid;2,2,2-trifluoroacetic acid
CID 145948474
2-(2-(4-Oxo-1-(o-tolylcarbamoyl)azetidin-2-yl)acetamido)acetic acid
CID 154734318
(2S)-1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 162644198
3-[[2-[1-[(2-Methylphenyl)carbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid
CID 162661583
3-[[2-[1-[[4-(Aminomethyl)phenyl]carbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 162676257
2-[1-[2-Oxo-2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid
CID 118409171

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(carboxymethyl)-4-oxoazetidine-1-carbonyl]amino]phenyl]methylazanium;2,2,2-trifluoroacetate?
The IUPAC name of [4-[[2-(carboxymethyl)-4-oxoazetidine-1-carbonyl]amino]phenyl]methylazanium;2,2,2-trifluoroacetate (CID 90645090) is [4-[[2-(carboxymethyl)-4-oxoazetidine-1-carbonyl]amino]phenyl]methylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[[2-(carboxymethyl)-4-oxoazetidine-1-carbonyl]amino]phenyl]methylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for [4-[[2-(carboxymethyl)-4-oxoazetidine-1-carbonyl]amino]phenyl]methylazanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[NH3+]Cc1ccc(NC(=O)N2C(=O)CC2CC(=O)O)cc1.
What is the InChIKey of [4-[[2-(carboxymethyl)-4-oxoazetidine-1-carbonyl]amino]phenyl]methylazanium;2,2,2-trifluoroacetate?
The InChIKey is ALHCVQGOFZMXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4.C2HF3O2/c14-7-8-1-3-9(4-2-8)15-13(20)16-10(5-11(16)17)6-12(18)19;3-2(4,5)1(6)7/h1-4,10H,5-7,14H2,(H,15,20)(H,18,19);(H,6,7).
What are the key properties of [4-[[2-(carboxymethyl)-4-oxoazetidine-1-carbonyl]amino]phenyl]methylazanium;2,2,2-trifluoroacetate?
[4-[[2-(carboxymethyl)-4-oxoazetidine-1-carbonyl]amino]phenyl]methylazanium;2,2,2-trifluoroacetate has a molecular weight of 391.30 g/mol, XLogP of -0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(carboxymethyl)-4-oxoazetidine-1-carbonyl]amino]phenyl]methylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 90645090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).