(2,5-dihydroxypyrrol-1-yl) (3R)-3-(tert-butylcarbamoyloxy)-4-(2-fluorophenyl)butanoate

C19H23FN2O6 — CID 90769194

IUPAC(2,5-dihydroxypyrrol-1-yl) (3R)-3-(tert-butylcarbamoyloxy)-4-(2-fluorophenyl)butanoate
SMILESCC(C)(C)NC(=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,21,26)/t13-/m1/s1
InChIKeyMLZVADSGWGITPY-CYBMUJFWSA-N
MW394.40 g/mol
LogP2.52
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) (3R)-3-(tert-butylcarbamoyloxy)-4-(2-fluorophenyl)butanoate

(2,5-dihydroxypyrrol-1-yl) (3R)-3-(tert-butylcarbamoyloxy)-4-(2-fluorophenyl)butanoate (PubChem CID 90769194) has the molecular formula C19H23FN2O6 and a molecular weight of 394.40 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (3R)-3-(tert-butylcarbamoyloxy)-4-(2-fluorophenyl)butanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (3R)-3-(tert-butylcarbamoyloxy)-4-(2-fluorophenyl)butanoate
PubChem CID90769194
Molecular FormulaC19H23FN2O6
Molecular Weight394.40 g/mol
Exact Mass394.15
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (3R)-3-(tert-butylcarbamoyloxy)-4-(2-fluorophenyl)butanoate
SMILESCC(C)(C)NC(=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,21,26)/t13-/m1/s1
InChIKeyMLZVADSGWGITPY-CYBMUJFWSA-N
XLogP2.52
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54342868
(2,5-Dihydroxypyrrol-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate
CID 54159161
(2,5-Dihydroxypyrrol-1-yl) 4-[4-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoate
CID 57018411
tert-butyl-[(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamic acid
CID 91030864
(2,5-dihydroxypyrrol-1-yl) (3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 91406069
(2,5-Dihydroxypyrrol-1-yl) 3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123704557
(2,5-dihydroxypyrrol-1-yl) (2S,3R)-3-butoxy-2-(phenylmethoxycarbonylamino)butanoate
CID 53645750
(3-benzyl-2,5-dihydroxypyrrol-1-yl) (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 53665379
(2,5-Dihydroxypyrrol-1-yl) 2-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 53844639
(2,5-dihydroxypyrrol-1-yl) (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate
CID 53876629
(2,5-Dihydroxypyrrol-1-yl) 2-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 53955872
(2,5-dihydroxypyrrol-1-yl) (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoate
CID 54062938

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (3R)-3-(tert-butylcarbamoyloxy)-4-(2-fluorophenyl)butanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (3R)-3-(tert-butylcarbamoyloxy)-4-(2-fluorophenyl)butanoate (CID 90769194) is (2,5-dihydroxypyrrol-1-yl) (3R)-3-(tert-butylcarbamoyloxy)-4-(2-fluorophenyl)butanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (3R)-3-(tert-butylcarbamoyloxy)-4-(2-fluorophenyl)butanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (3R)-3-(tert-butylcarbamoyloxy)-4-(2-fluorophenyl)butanoate is CC(C)(C)NC(=O)O[C@@H](CC(=O)On1c(O)ccc1O)Cc1ccccc1F.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (3R)-3-(tert-butylcarbamoyloxy)-4-(2-fluorophenyl)butanoate?
The InChIKey is MLZVADSGWGITPY-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,21,26)/t13-/m1/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (3R)-3-(tert-butylcarbamoyloxy)-4-(2-fluorophenyl)butanoate?
(2,5-dihydroxypyrrol-1-yl) (3R)-3-(tert-butylcarbamoyloxy)-4-(2-fluorophenyl)butanoate has a molecular weight of 394.40 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (3R)-3-(tert-butylcarbamoyloxy)-4-(2-fluorophenyl)butanoate is sourced from PubChem (CID 90769194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).