3,3,3-trifluoro-2-methyl-2-[(1-methylcyclopentyl)methylcarbamoylamino]propanoic acid

C12H19F3N2O3 — CID 79801300

IUPAC3,3,3-trifluoro-2-methyl-2-[(1-methylcyclopentyl)methylcarbamoylamino]propanoic acid
SMILESCC1(CNC(=O)NC(C)(C(=O)O)C(F)(F)F)CCCC1
InChIInChI=1S/C12H19F3N2O3/c1-10(5-3-4-6-10)7-16-9(20)17-11(2,8(18)19)12(13,14)15/h3-7H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyFLHVZVRONNUHSL-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.27
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-[(1-methylcyclopentyl)methylcarbamoylamino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(1-methylcyclopentyl)methylcarbamoylamino]propanoic acid (PubChem CID 79801300) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(1-methylcyclopentyl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(1-methylcyclopentyl)methylcarbamoylamino]propanoic acid
PubChem CID79801300
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(1-methylcyclopentyl)methylcarbamoylamino]propanoic acid
SMILESCC1(CNC(=O)NC(C)(C(=O)O)C(F)(F)F)CCCC1
InChIInChI=1S/C12H19F3N2O3/c1-10(5-3-4-6-10)7-16-9(20)17-11(2,8(18)19)12(13,14)15/h3-7H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyFLHVZVRONNUHSL-UHFFFAOYSA-N
XLogP2.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(1-methylcyclopentyl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(1-methylcyclopentyl)methylcarbamoylamino]propanoic acid (CID 79801300) is 3,3,3-trifluoro-2-methyl-2-[(1-methylcyclopentyl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(1-methylcyclopentyl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(1-methylcyclopentyl)methylcarbamoylamino]propanoic acid is CC1(CNC(=O)NC(C)(C(=O)O)C(F)(F)F)CCCC1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(1-methylcyclopentyl)methylcarbamoylamino]propanoic acid?
The InChIKey is FLHVZVRONNUHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-10(5-3-4-6-10)7-16-9(20)17-11(2,8(18)19)12(13,14)15/h3-7H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(1-methylcyclopentyl)methylcarbamoylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(1-methylcyclopentyl)methylcarbamoylamino]propanoic acid has a molecular weight of 296.29 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(1-methylcyclopentyl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 79801300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).