2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

C9H13F3N2O3 — CID 79789176

IUPAC2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NCC(=O)NC1CC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O3/c1-8(7(16)17,9(10,11)12)13-4-6(15)14-5-2-3-5/h5,13H,2-4H2,1H3,(H,14,15)(H,16,17)
InChIKeyUNCUMTJIIFJBGJ-UHFFFAOYSA-N
MW254.21 g/mol
LogP0.26
Rot. Bonds5

About 2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79789176) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is 2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79789176
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NCC(=O)NC1CC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O3/c1-8(7(16)17,9(10,11)12)13-4-6(15)14-5-2-3-5/h5,13H,2-4H2,1H3,(H,14,15)(H,16,17)
InChIKeyUNCUMTJIIFJBGJ-UHFFFAOYSA-N
XLogP0.26
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79789176) is 2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NCC(=O)NC1CC1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is UNCUMTJIIFJBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-8(7(16)17,9(10,11)12)13-4-6(15)14-5-2-3-5/h5,13H,2-4H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 254.21 g/mol, XLogP of 0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79789176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).