(2,5-dihydroxypyrrol-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate

C12H15F3N2O5 — CID 54125299

IUPAC(2,5-dihydroxypyrrol-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESO=C(CCCCCNC(=O)C(F)(F)F)On1c(O)ccc1O
InChIInChI=1S/C12H15F3N2O5/c13-12(14,15)11(21)16-7-3-1-2-4-10(20)22-17-8(18)5-6-9(17)19/h5-6,18-19H,1-4,7H2,(H,16,21)
InChIKeyNQNMDTOCRNUOJU-UHFFFAOYSA-N
MW324.26 g/mol
LogP1.09
Rot. Bonds7

About (2,5-dihydroxypyrrol-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate

(2,5-dihydroxypyrrol-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate (PubChem CID 54125299) has the molecular formula C12H15F3N2O5 and a molecular weight of 324.26 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate
PubChem CID54125299
Molecular FormulaC12H15F3N2O5
Molecular Weight324.26 g/mol
Exact Mass324.09
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESO=C(CCCCCNC(=O)C(F)(F)F)On1c(O)ccc1O
InChIInChI=1S/C12H15F3N2O5/c13-12(14,15)11(21)16-7-3-1-2-4-10(20)22-17-8(18)5-6-9(17)19/h5-6,18-19H,1-4,7H2,(H,16,21)
InChIKeyNQNMDTOCRNUOJU-UHFFFAOYSA-N
XLogP1.09
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminohexanoate
CID 53858988
(2,5-Dihydroxypyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 54539923
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54565824
(2,5-Dihydroxypyrrol-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate
CID 90785219
(2,5-Dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
CID 90845127
(2,5-Dihydroxypyrrol-1-yl) 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 90885722
(2,5-Dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 90920224
(2,5-Dihydroxypyrrol-1-yl) 3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 90957654
(2,5-Dihydroxypyrrol-1-yl) 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
CID 91224917
N-[13-(2,5-dihydroxypyrrol-1-yl)-12-oxotridecyl]-2,2,2-trifluoroacetamide
CID 91303808
(2,5-Dihydroxypyrrol-1-yl) 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
CID 91306777

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate (CID 54125299) is (2,5-dihydroxypyrrol-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate is O=C(CCCCCNC(=O)C(F)(F)F)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The InChIKey is NQNMDTOCRNUOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O5/c13-12(14,15)11(21)16-7-3-1-2-4-10(20)22-17-8(18)5-6-9(17)19/h5-6,18-19H,1-4,7H2,(H,16,21).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate?
(2,5-dihydroxypyrrol-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate has a molecular weight of 324.26 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate is sourced from PubChem (CID 54125299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).