3,3,3-trifluoro-2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-methylpropanoic acid

C11H15F3N2O5 — CID 79791708

IUPAC3,3,3-trifluoro-2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-methylpropanoic acid
SMILESCOC(=O)C1CCCN1C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H15F3N2O5/c1-10(8(18)19,11(12,13)14)15-9(20)16-5-3-4-6(16)7(17)21-2/h6H,3-5H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyGIWUKSGXMZYSTH-UHFFFAOYSA-N
MW312.24 g/mol
LogP0.74
Rot. Bonds3

About 3,3,3-trifluoro-2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-methylpropanoic acid

3,3,3-trifluoro-2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 79791708) has the molecular formula C11H15F3N2O5 and a molecular weight of 312.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-methylpropanoic acid
PubChem CID79791708
Molecular FormulaC11H15F3N2O5
Molecular Weight312.24 g/mol
Exact Mass312.09
IUPAC Name3,3,3-trifluoro-2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-methylpropanoic acid
SMILESCOC(=O)C1CCCN1C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H15F3N2O5/c1-10(8(18)19,11(12,13)14)15-9(20)16-5-3-4-6(16)7(17)21-2/h6H,3-5H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyGIWUKSGXMZYSTH-UHFFFAOYSA-N
XLogP0.74
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788868
2-[(2-methoxycarbonylpiperidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 115535126
2-[(2-ethylpiperidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79801729
3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-2-methylpropanoic acid
CID 116635696
3,3,3-trifluoro-2-methyl-2-(pyrrolidine-1-carbonylamino)propanoic acid
CID 79793601
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
methyl 1-fluoropyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 174558949
2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 61199397
1-(2-methoxycarbonylpyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 61199018
2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798190
2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 64816122
1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 144826606

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-methylpropanoic acid (CID 79791708) is 3,3,3-trifluoro-2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-methylpropanoic acid is COC(=O)C1CCCN1C(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is GIWUKSGXMZYSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O5/c1-10(8(18)19,11(12,13)14)15-9(20)16-5-3-4-6(16)7(17)21-2/h6H,3-5H2,1-2H3,(H,15,20)(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-methylpropanoic acid?
3,3,3-trifluoro-2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 312.24 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 79791708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).