2-[[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

C13H19F3N2O3 — CID 79791976

IUPAC2-[[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCN(C(=O)CNC(C)(C(=O)O)C(F)(F)F)C1=CCCC1
InChIInChI=1S/C13H19F3N2O3/c1-3-18(9-6-4-5-7-9)10(19)8-17-12(2,11(20)21)13(14,15)16/h6,17H,3-5,7-8H2,1-2H3,(H,20,21)
InChIKeyMBCXGIWMMBVVMP-UHFFFAOYSA-N
MW308.30 g/mol
LogP1.90
Rot. Bonds6

About 2-[[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79791976) has the molecular formula C13H19F3N2O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 2-[[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79791976
Molecular FormulaC13H19F3N2O3
Molecular Weight308.30 g/mol
Exact Mass308.13
IUPAC Name2-[[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCN(C(=O)CNC(C)(C(=O)O)C(F)(F)F)C1=CCCC1
InChIInChI=1S/C13H19F3N2O3/c1-3-18(9-6-4-5-7-9)10(19)8-17-12(2,11(20)21)13(14,15)16/h6,17H,3-5,7-8H2,1-2H3,(H,20,21)
InChIKeyMBCXGIWMMBVVMP-UHFFFAOYSA-N
XLogP1.90
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79791976) is 2-[[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is CCN(C(=O)CNC(C)(C(=O)O)C(F)(F)F)C1=CCCC1.
What is the InChIKey of 2-[[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is MBCXGIWMMBVVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O3/c1-3-18(9-6-4-5-7-9)10(19)8-17-12(2,11(20)21)13(14,15)16/h6,17H,3-5,7-8H2,1-2H3,(H,20,21).
What are the key properties of 2-[[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 308.30 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79791976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).