1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) piperidine-1,4-dicarboxylate

C15H22N2O6 — CID 54379515

IUPAC1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) piperidine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)On2c(O)ccc2O)CC1
InChIInChI=1S/C15H22N2O6/c1-15(2,3)22-14(21)16-8-6-10(7-9-16)13(20)23-17-11(18)4-5-12(17)19/h4-5,10,18-19H,6-9H2,1-3H3
InChIKeyUYYFVSFFYHUWAD-UHFFFAOYSA-N
MW326.35 g/mol
LogP1.50
Rot. Bonds2

About 1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) piperidine-1,4-dicarboxylate (PubChem CID 54379515) has the molecular formula C15H22N2O6 and a molecular weight of 326.35 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) piperidine-1,4-dicarboxylate
PubChem CID54379515
Molecular FormulaC15H22N2O6
Molecular Weight326.35 g/mol
Exact Mass326.15
IUPAC Name1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) piperidine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)On2c(O)ccc2O)CC1
InChIInChI=1S/C15H22N2O6/c1-15(2,3)22-14(21)16-8-6-10(7-9-16)13(20)23-17-11(18)4-5-12(17)19/h4-5,10,18-19H,6-9H2,1-3H3
InChIKeyUYYFVSFFYHUWAD-UHFFFAOYSA-N
XLogP1.50
TPSA101.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(2,5-Dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium
CID 90703472
(2,5-Dihydroxypyrrol-1-yl) 2-ethylbutanoate
CID 53788688
(2,5-Dihydroxypyrrol-1-yl) 2-ethyl-4-(2-oxopyrrolidin-1-yl)pentanoate
CID 53989263
(2,5-dihydroxypyrrol-1-yl) (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53991653
(2,5-Dihydroxypyrrol-1-yl) 2-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]-4-methylpentanoate
CID 54016281
(2,5-Dihydroxypyrrol-1-yl) 2-[2-[2-cyclohexylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 54075771
Tert-butyl 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]piperidine-1-carboxylate
CID 54114629
1-O-tert-butyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 54165114
(2,5-Dihydroxypyrrol-1-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54182966
(2,5-Dihydroxypyrrol-1-yl) 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 54227808
1-O-tert-butyl 2-O-(2,5-dihydroxypyrrol-1-yl) piperidine-1,2-dicarboxylate
CID 54282156
(2,5-Dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 54303934

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) piperidine-1,4-dicarboxylate (CID 54379515) is 1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) piperidine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)On2c(O)ccc2O)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) piperidine-1,4-dicarboxylate?
The InChIKey is UYYFVSFFYHUWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O6/c1-15(2,3)22-14(21)16-8-6-10(7-9-16)13(20)23-17-11(18)4-5-12(17)19/h4-5,10,18-19H,6-9H2,1-3H3.
What are the key properties of 1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) piperidine-1,4-dicarboxylate has a molecular weight of 326.35 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) piperidine-1,4-dicarboxylate is sourced from PubChem (CID 54379515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).