3-methyl-3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid

C9H15F3N2O3 — CID 64701489

IUPAC3-methyl-3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)NCCC(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-8(2,5-6(15)16)14-7(17)13-4-3-9(10,11)12/h3-5H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyJJPJUFKESZYPAB-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.49
Rot. Bonds5

About 3-methyl-3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid

3-methyl-3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid (PubChem CID 64701489) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 3-methyl-3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
PubChem CID64701489
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Name3-methyl-3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)NCCC(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-8(2,5-6(15)16)14-7(17)13-4-3-9(10,11)12/h3-5H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyJJPJUFKESZYPAB-UHFFFAOYSA-N
XLogP1.49
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(dimethylamino)ethylcarbamoylamino]-3-methylbutanoic acid
CID 64699841
3-methyl-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid
CID 106294878
4-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
CID 63227541
3-(hex-5-ynylcarbamoylamino)-3-methylbutanoic acid
CID 106216137
3-(3,3,3-trifluoropropylcarbamoylamino)propanoic acid
CID 63227638
3-methyl-3-(2-methylpropylcarbamoylamino)butanoic acid
CID 64702187
3-methyl-3-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid
CID 64700080
3-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid
CID 64702407
3-methyl-3-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid
CID 114098397
3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]propanoic acid
CID 106097819
4-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 63832295
1-(2-hydroxyethyl)-3-(3,3,3-trifluoropropyl)urea
CID 111474094

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid?
The IUPAC name of 3-methyl-3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid (CID 64701489) is 3-methyl-3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-methyl-3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid is CC(C)(CC(=O)O)NC(=O)NCCC(F)(F)F.
What is the InChIKey of 3-methyl-3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid?
The InChIKey is JJPJUFKESZYPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-8(2,5-6(15)16)14-7(17)13-4-3-9(10,11)12/h3-5H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-methyl-3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid?
3-methyl-3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid has a molecular weight of 256.22 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid is sourced from PubChem (CID 64701489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).