tert-butyl (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylbutanoate

C13H21NO4 — CID 90722323

IUPACtert-butyl (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OC(C)(C)C)n1c(O)ccc1O
InChIInChI=1S/C13H21NO4/c1-8(2)11(12(17)18-13(3,4)5)14-9(15)6-7-10(14)16/h6-8,11,15-16H,1-5H3/t11-/m0/s1
InChIKeyJEOXBGIYDYMZEV-NSHDSACASA-N
MW255.31 g/mol
LogP2.44
Rot. Bonds3

About tert-butyl (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylbutanoate

tert-butyl (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylbutanoate (PubChem CID 90722323) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is tert-butyl (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylbutanoate
PubChem CID90722323
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nametert-butyl (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OC(C)(C)C)n1c(O)ccc1O
InChIInChI=1S/C13H21NO4/c1-8(2)11(12(17)18-13(3,4)5)14-9(15)6-7-10(14)16/h6-8,11,15-16H,1-5H3/t11-/m0/s1
InChIKeyJEOXBGIYDYMZEV-NSHDSACASA-N
XLogP2.44
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid
CID 54030153
2-(2,5-Dihydroxypyrrol-1-yl)butanedioic acid
CID 54377837
2-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid
CID 57105134
(2S)-2-(2,5-dihydroxypyrrol-1-yl)pentanedioic acid
CID 90753351
2-Acetyloxy-2-(2,5-dihydroxypyrrol-1-yl)acetic acid
CID 53657203
2-(2,5-Dihydroxypyrrol-1-yl)acetic acid
CID 53683313
(2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-hydroxypropanoic acid
CID 53729060
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-methylbutanoate
CID 53772197
1-(2,5-Dihydroxypyrrol-1-yl)propan-2-yl prop-2-enoate
CID 53780779
4-(2,5-Dihydroxypyrrol-1-yl)butanoic acid
CID 53867299
Tert-butyl 2-(2,5-dihydroxypyrrol-1-yl)acetate
CID 53877464
(2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-hydroxybutanoic acid
CID 53877717

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylbutanoate (CID 90722323) is tert-butyl (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylbutanoate is CC(C)[C@@H](C(=O)OC(C)(C)C)n1c(O)ccc1O.
What is the InChIKey of tert-butyl (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylbutanoate?
The InChIKey is JEOXBGIYDYMZEV-NSHDSACASA-N. The full InChI is InChI=1S/C13H21NO4/c1-8(2)11(12(17)18-13(3,4)5)14-9(15)6-7-10(14)16/h6-8,11,15-16H,1-5H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylbutanoate?
tert-butyl (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylbutanoate has a molecular weight of 255.31 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylbutanoate is sourced from PubChem (CID 90722323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).