dipropan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate

C13H20F3NO5 — CID 6430290

IUPACdipropan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate
SMILESCC(C)OC(=O)CCC(NC(=O)C(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C13H20F3NO5/c1-7(2)21-10(18)6-5-9(11(19)22-8(3)4)17-12(20)13(14,15)16/h7-9H,5-6H2,1-4H3,(H,17,20)
InChIKeyYVPCHKAGOSZGIG-UHFFFAOYSA-N
MW327.30 g/mol
LogP1.72
Rot. Bonds7

About dipropan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate

dipropan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate (PubChem CID 6430290) has the molecular formula C13H20F3NO5 and a molecular weight of 327.30 g/mol. Its IUPAC name is dipropan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate
PubChem CID6430290
Molecular FormulaC13H20F3NO5
Molecular Weight327.30 g/mol
Exact Mass327.13
IUPAC Namedipropan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate
SMILESCC(C)OC(=O)CCC(NC(=O)C(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C13H20F3NO5/c1-7(2)21-10(18)6-5-9(11(19)22-8(3)4)17-12(20)13(14,15)16/h7-9H,5-6H2,1-4H3,(H,17,20)
InChIKeyYVPCHKAGOSZGIG-UHFFFAOYSA-N
XLogP1.72
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate?
The IUPAC name of dipropan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate (CID 6430290) is dipropan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate.
What is the SMILES notation for dipropan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate?
The canonical SMILES for dipropan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate is CC(C)OC(=O)CCC(NC(=O)C(F)(F)F)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate?
The InChIKey is YVPCHKAGOSZGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO5/c1-7(2)21-10(18)6-5-9(11(19)22-8(3)4)17-12(20)13(14,15)16/h7-9H,5-6H2,1-4H3,(H,17,20).
What are the key properties of dipropan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate?
dipropan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate has a molecular weight of 327.30 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate is sourced from PubChem (CID 6430290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).