3-[2-(trifluoromethoxy)ethylcarbamoylamino]propanoic acid

C7H11F3N2O4 — CID 122011441

IUPAC3-[2-(trifluoromethoxy)ethylcarbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NCCOC(F)(F)F
InChIInChI=1S/C7H11F3N2O4/c8-7(9,10)16-4-3-12-6(15)11-2-1-5(13)14/h1-4H2,(H,13,14)(H2,11,12,15)
InChIKeyULSDBOXGKCLMBZ-UHFFFAOYSA-N
MW244.17 g/mol
LogP0.30
Rot. Bonds6

About 3-[2-(trifluoromethoxy)ethylcarbamoylamino]propanoic acid

3-[2-(trifluoromethoxy)ethylcarbamoylamino]propanoic acid (PubChem CID 122011441) has the molecular formula C7H11F3N2O4 and a molecular weight of 244.17 g/mol. Its IUPAC name is 3-[2-(trifluoromethoxy)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(trifluoromethoxy)ethylcarbamoylamino]propanoic acid
PubChem CID122011441
Molecular FormulaC7H11F3N2O4
Molecular Weight244.17 g/mol
Exact Mass244.07
IUPAC Name3-[2-(trifluoromethoxy)ethylcarbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NCCOC(F)(F)F
InChIInChI=1S/C7H11F3N2O4/c8-7(9,10)16-4-3-12-6(15)11-2-1-5(13)14/h1-4H2,(H,13,14)(H2,11,12,15)
InChIKeyULSDBOXGKCLMBZ-UHFFFAOYSA-N
XLogP0.30
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.17
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(trifluoromethoxy)ethylcarbamoylamino]butanoic acid
CID 122011442
3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
CID 63834599
3-(3,3,3-trifluoropropylcarbamoylamino)propanoic acid
CID 63227638
2-(trifluoromethoxy)ethylurea
CID 131225743
3-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]propanoic acid
CID 122007372
3-(2,2,3,3-tetrafluoropropylcarbamoylamino)propanoic acid
CID 106295060
3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid
CID 122074663
6-(3-methoxypropylcarbamoylamino)hexanoic acid
CID 61196708
3-[(2-ethoxy-2-oxoethyl)carbamoylamino]propanoic acid
CID 14949744
2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetic acid
CID 61492672
3-[(2-amino-2-oxoethyl)carbamoylamino]propanoic acid
CID 14949739
4-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
CID 63227541

Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethoxy)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[2-(trifluoromethoxy)ethylcarbamoylamino]propanoic acid (CID 122011441) is 3-[2-(trifluoromethoxy)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[2-(trifluoromethoxy)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[2-(trifluoromethoxy)ethylcarbamoylamino]propanoic acid is O=C(O)CCNC(=O)NCCOC(F)(F)F.
What is the InChIKey of 3-[2-(trifluoromethoxy)ethylcarbamoylamino]propanoic acid?
The InChIKey is ULSDBOXGKCLMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O4/c8-7(9,10)16-4-3-12-6(15)11-2-1-5(13)14/h1-4H2,(H,13,14)(H2,11,12,15).
What are the key properties of 3-[2-(trifluoromethoxy)ethylcarbamoylamino]propanoic acid?
3-[2-(trifluoromethoxy)ethylcarbamoylamino]propanoic acid has a molecular weight of 244.17 g/mol, XLogP of 0.30, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethoxy)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 122011441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).