3-cyclopropyl-3-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid

C11H17F3N2O3 — CID 82002802

IUPAC3-cyclopropyl-3-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)NCCCC(F)(F)F)C1CC1
InChIInChI=1S/C11H17F3N2O3/c12-11(13,14)4-1-5-15-10(19)16-8(6-9(17)18)7-2-3-7/h7-8H,1-6H2,(H,17,18)(H2,15,16,19)
InChIKeyHWZFPTVEYOIROP-UHFFFAOYSA-N
MW282.26 g/mol
LogP1.88
Rot. Bonds7

About 3-cyclopropyl-3-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid

3-cyclopropyl-3-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid (PubChem CID 82002802) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 3-cyclopropyl-3-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid
PubChem CID82002802
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name3-cyclopropyl-3-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)NCCCC(F)(F)F)C1CC1
InChIInChI=1S/C11H17F3N2O3/c12-11(13,14)4-1-5-15-10(19)16-8(6-9(17)18)7-2-3-7/h7-8H,1-6H2,(H,17,18)(H2,15,16,19)
InChIKeyHWZFPTVEYOIROP-UHFFFAOYSA-N
XLogP1.88
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid?
The IUPAC name of 3-cyclopropyl-3-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid (CID 82002802) is 3-cyclopropyl-3-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid is O=C(O)CC(NC(=O)NCCCC(F)(F)F)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid?
The InChIKey is HWZFPTVEYOIROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c12-11(13,14)4-1-5-15-10(19)16-8(6-9(17)18)7-2-3-7/h7-8H,1-6H2,(H,17,18)(H2,15,16,19).
What are the key properties of 3-cyclopropyl-3-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid?
3-cyclopropyl-3-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid has a molecular weight of 282.26 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid is sourced from PubChem (CID 82002802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).