3-[(4,4,4-trifluoro-3-methoxybutyl)carbamoylamino]propanoic acid

C9H15F3N2O4 — CID 122011319

IUPAC3-[(4,4,4-trifluoro-3-methoxybutyl)carbamoylamino]propanoic acid
SMILESCOC(CCNC(=O)NCCC(=O)O)C(F)(F)F
InChIInChI=1S/C9H15F3N2O4/c1-18-6(9(10,11)12)2-4-13-8(17)14-5-3-7(15)16/h6H,2-5H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyBRNIRXJRBWWFTQ-UHFFFAOYSA-N
MW272.22 g/mol
LogP0.73
Rot. Bonds7

About 3-[(4,4,4-trifluoro-3-methoxybutyl)carbamoylamino]propanoic acid

3-[(4,4,4-trifluoro-3-methoxybutyl)carbamoylamino]propanoic acid (PubChem CID 122011319) has the molecular formula C9H15F3N2O4 and a molecular weight of 272.22 g/mol. Its IUPAC name is 3-[(4,4,4-trifluoro-3-methoxybutyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4,4,4-trifluoro-3-methoxybutyl)carbamoylamino]propanoic acid
PubChem CID122011319
Molecular FormulaC9H15F3N2O4
Molecular Weight272.22 g/mol
Exact Mass272.10
IUPAC Name3-[(4,4,4-trifluoro-3-methoxybutyl)carbamoylamino]propanoic acid
SMILESCOC(CCNC(=O)NCCC(=O)O)C(F)(F)F
InChIInChI=1S/C9H15F3N2O4/c1-18-6(9(10,11)12)2-4-13-8(17)14-5-3-7(15)16/h6H,2-5H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyBRNIRXJRBWWFTQ-UHFFFAOYSA-N
XLogP0.73
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,4,4-trifluoro-3-methoxybutyl)carbamoylamino]propanoic acid?
The IUPAC name of 3-[(4,4,4-trifluoro-3-methoxybutyl)carbamoylamino]propanoic acid (CID 122011319) is 3-[(4,4,4-trifluoro-3-methoxybutyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(4,4,4-trifluoro-3-methoxybutyl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-[(4,4,4-trifluoro-3-methoxybutyl)carbamoylamino]propanoic acid is COC(CCNC(=O)NCCC(=O)O)C(F)(F)F.
What is the InChIKey of 3-[(4,4,4-trifluoro-3-methoxybutyl)carbamoylamino]propanoic acid?
The InChIKey is BRNIRXJRBWWFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O4/c1-18-6(9(10,11)12)2-4-13-8(17)14-5-3-7(15)16/h6H,2-5H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-[(4,4,4-trifluoro-3-methoxybutyl)carbamoylamino]propanoic acid?
3-[(4,4,4-trifluoro-3-methoxybutyl)carbamoylamino]propanoic acid has a molecular weight of 272.22 g/mol, XLogP of 0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4,4-trifluoro-3-methoxybutyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 122011319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).