tert-butyl-[(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamic acid

C19H23FN2O6 — CID 91030864

IUPACtert-butyl-[(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](CC(=O)On1c(O)ccc1O)Cc1ccccc1F
InChIInChI=1S/C19H23FN2O6/c1-19(2,3)21(18(26)27)13(10-12-6-4-5-7-14(12)20)11-17(25)28-22-15(23)8-9-16(22)24/h4-9,13,23-24H,10-11H2,1-3H3,(H,26,27)/t13-/m1/s1
InChIKeyMGPJMHKAQPXFFT-CYBMUJFWSA-N
MW394.40 g/mol
LogP2.77
Rot. Bonds6

About tert-butyl-[(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamic acid

tert-butyl-[(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamic acid (PubChem CID 91030864) has the molecular formula C19H23FN2O6 and a molecular weight of 394.40 g/mol. Its IUPAC name is tert-butyl-[(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamic acid
PubChem CID91030864
Molecular FormulaC19H23FN2O6
Molecular Weight394.40 g/mol
Exact Mass394.15
IUPAC Nametert-butyl-[(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](CC(=O)On1c(O)ccc1O)Cc1ccccc1F
InChIInChI=1S/C19H23FN2O6/c1-19(2,3)21(18(26)27)13(10-12-6-4-5-7-14(12)20)11-17(25)28-22-15(23)8-9-16(22)24/h4-9,13,23-24H,10-11H2,1-3H3,(H,26,27)/t13-/m1/s1
InChIKeyMGPJMHKAQPXFFT-CYBMUJFWSA-N
XLogP2.77
TPSA112.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate
CID 54035650
(2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54342868
(2,5-Dihydroxypyrrol-1-yl) 2-[4-(4-fluorophenyl)-2-oxopyrrolidin-1-yl]acetate
CID 53639714
(2,5-Dihydroxypyrrol-1-yl) 4-[hexadecyl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 53977146
(2,5-Dihydroxypyrrol-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate
CID 54159161
(2,5-Dihydroxypyrrol-1-yl) 2-[tetradec-4-enyl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 54317860
(2,5-Dihydroxypyrrol-1-yl) 4-[tetradec-4-enyl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 54394822
(2,5-Dihydroxypyrrol-1-yl) 4-[4-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoate
CID 57018411
3-(2,5-Dihydroxypyrrol-1-yl)-3-(3-fluoro-4-hydroxyphenyl)propanoic acid
CID 57183007
(2,5-dihydroxypyrrol-1-yl) (3R)-3-(tert-butylcarbamoyloxy)-4-(2-fluorophenyl)butanoate
CID 90769194
(2,5-Dihydroxypyrrol-1-yl) 2-[3-[[4-(azidomethyl)phenyl]methylidene]-6-fluoroinden-1-yl]acetate
CID 91405683
(2,5-dihydroxypyrrol-1-yl) (3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 91406069

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamic acid (CID 91030864) is tert-butyl-[(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H](CC(=O)On1c(O)ccc1O)Cc1ccccc1F.
What is the InChIKey of tert-butyl-[(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamic acid?
The InChIKey is MGPJMHKAQPXFFT-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23FN2O6/c1-19(2,3)21(18(26)27)13(10-12-6-4-5-7-14(12)20)11-17(25)28-22-15(23)8-9-16(22)24/h4-9,13,23-24H,10-11H2,1-3H3,(H,26,27)/t13-/m1/s1.
What are the key properties of tert-butyl-[(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamic acid?
tert-butyl-[(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamic acid has a molecular weight of 394.40 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 91030864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).