3,3,3-trifluoro-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-2-methylpropanoic acid

C11H17F3N2O5 — CID 104764174

IUPAC3,3,3-trifluoro-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-2-methylpropanoic acid
SMILESCOC1(CNC(=O)NC(C)(C(=O)O)C(F)(F)F)CCOC1
InChIInChI=1S/C11H17F3N2O5/c1-9(7(17)18,11(12,13)14)16-8(19)15-5-10(20-2)3-4-21-6-10/h3-6H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyYUIUIQIKOFAWPF-UHFFFAOYSA-N
MW314.26 g/mol
LogP0.50
Rot. Bonds5

About 3,3,3-trifluoro-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-2-methylpropanoic acid

3,3,3-trifluoro-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-2-methylpropanoic acid (PubChem CID 104764174) has the molecular formula C11H17F3N2O5 and a molecular weight of 314.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-2-methylpropanoic acid
PubChem CID104764174
Molecular FormulaC11H17F3N2O5
Molecular Weight314.26 g/mol
Exact Mass314.11
IUPAC Name3,3,3-trifluoro-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-2-methylpropanoic acid
SMILESCOC1(CNC(=O)NC(C)(C(=O)O)C(F)(F)F)CCOC1
InChIInChI=1S/C11H17F3N2O5/c1-9(7(17)18,11(12,13)14)16-8(19)15-5-10(20-2)3-4-21-6-10/h3-6H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyYUIUIQIKOFAWPF-UHFFFAOYSA-N
XLogP0.50
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]butanoic acid
CID 61491448
2-Methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid
CID 61492707
3,3,3-Trifluoro-2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-methylpropanoic acid
CID 79801208
3,3,3-Trifluoro-2-methyl-2-(oxolan-3-ylmethylcarbamoylamino)propanoic acid
CID 79801373
3,3,3-Trifluoro-2-(4-methoxybutylcarbamoylamino)-2-methylpropanoic acid
CID 79801988
3,3,3-Trifluoro-2-methyl-2-[(2-methyloxolan-2-yl)methylcarbamoylamino]propanoic acid
CID 80195037
3,3,3-Trifluoro-2-methyl-2-(oxolan-3-ylcarbamoylamino)propanoic acid
CID 80261255
2-[(3,4-Dimethoxypyrrolidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 103536420
2-[(3-Methoxyoxolan-3-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 104764309
3,3,3-Trifluoro-2-[3-(2-methoxyethoxy)propylcarbamoylamino]-2-methylpropanoic acid
CID 105683269
2-(2,3-Dimethoxypropylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 105704207
3,3,3-Trifluoro-2-methyl-2-[(2-methyloxolan-3-yl)methylcarbamoylamino]propanoic acid
CID 105744485

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-2-methylpropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-2-methylpropanoic acid (CID 104764174) is 3,3,3-trifluoro-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-2-methylpropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-2-methylpropanoic acid is COC1(CNC(=O)NC(C)(C(=O)O)C(F)(F)F)CCOC1.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-2-methylpropanoic acid?
The InChIKey is YUIUIQIKOFAWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O5/c1-9(7(17)18,11(12,13)14)16-8(19)15-5-10(20-2)3-4-21-6-10/h3-6H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3,3,3-trifluoro-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-2-methylpropanoic acid?
3,3,3-trifluoro-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-2-methylpropanoic acid has a molecular weight of 314.26 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 104764174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).