3-cyclopropyl-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid

C12H19F3N2O3 — CID 82002900

IUPAC3-cyclopropyl-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)NCCCCC(F)(F)F)C1CC1
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)5-1-2-6-16-11(20)17-9(7-10(18)19)8-3-4-8/h8-9H,1-7H2,(H,18,19)(H2,16,17,20)
InChIKeyPQJYYLAUYGPLLB-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.27
Rot. Bonds8

About 3-cyclopropyl-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid

3-cyclopropyl-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid (PubChem CID 82002900) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 3-cyclopropyl-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid
PubChem CID82002900
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name3-cyclopropyl-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)NCCCCC(F)(F)F)C1CC1
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)5-1-2-6-16-11(20)17-9(7-10(18)19)8-3-4-8/h8-9H,1-7H2,(H,18,19)(H2,16,17,20)
InChIKeyPQJYYLAUYGPLLB-UHFFFAOYSA-N
XLogP2.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
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

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-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid?
The IUPAC name of 3-cyclopropyl-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid (CID 82002900) is 3-cyclopropyl-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid is O=C(O)CC(NC(=O)NCCCCC(F)(F)F)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid?
The InChIKey is PQJYYLAUYGPLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c13-12(14,15)5-1-2-6-16-11(20)17-9(7-10(18)19)8-3-4-8/h8-9H,1-7H2,(H,18,19)(H2,16,17,20).
What are the key properties of 3-cyclopropyl-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid?
3-cyclopropyl-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid has a molecular weight of 296.29 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid is sourced from PubChem (CID 82002900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).