4-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid

C10H15F3N2O3 — CID 55009758

IUPAC4-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C10H15F3N2O3/c11-10(12,13)6-15(7-3-4-7)9(18)14-5-1-2-8(16)17/h7H,1-6H2,(H,14,18)(H,16,17)
InChIKeySJTZKEDTHRQUJE-UHFFFAOYSA-N
MW268.23 g/mol
LogP1.59
Rot. Bonds6

About 4-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid

4-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid (PubChem CID 55009758) has the molecular formula C10H15F3N2O3 and a molecular weight of 268.23 g/mol. Its IUPAC name is 4-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
PubChem CID55009758
Molecular FormulaC10H15F3N2O3
Molecular Weight268.23 g/mol
Exact Mass268.10
IUPAC Name4-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C10H15F3N2O3/c11-10(12,13)6-15(7-3-4-7)9(18)14-5-1-2-8(16)17/h7H,1-6H2,(H,14,18)(H,16,17)
InChIKeySJTZKEDTHRQUJE-UHFFFAOYSA-N
XLogP1.59
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 51.59
H-Bond Donors ≤ 52
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 4-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid (CID 55009758) is 4-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid is O=C(O)CCCNC(=O)N(CC(F)(F)F)C1CC1.
What is the InChIKey of 4-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The InChIKey is SJTZKEDTHRQUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O3/c11-10(12,13)6-15(7-3-4-7)9(18)14-5-1-2-8(16)17/h7H,1-6H2,(H,14,18)(H,16,17).
What are the key properties of 4-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
4-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid has a molecular weight of 268.23 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 55009758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).