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

C14H21N3O6 — CID 91012295

IUPAC1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)On2c(O)ccc2O)CC1
InChIInChI=1S/C14H21N3O6/c1-14(2,3)22-12(20)15-6-8-16(9-7-15)13(21)23-17-10(18)4-5-11(17)19/h4-5,18-19H,6-9H2,1-3H3
InChIKeyXVVJFKWPMJCYPN-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.00
Rot. Bonds1

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

1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) piperazine-1,4-dicarboxylate (PubChem CID 91012295) has the molecular formula C14H21N3O6 and a molecular weight of 327.34 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) piperazine-1,4-dicarboxylate
PubChem CID91012295
Molecular FormulaC14H21N3O6
Molecular Weight327.34 g/mol
Exact Mass327.14
IUPAC Name1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)On2c(O)ccc2O)CC1
InChIInChI=1S/C14H21N3O6/c1-14(2,3)22-12(20)15-6-8-16(9-7-15)13(21)23-17-10(18)4-5-11(17)19/h4-5,18-19H,6-9H2,1-3H3
InChIKeyXVVJFKWPMJCYPN-UHFFFAOYSA-N
XLogP1.00
TPSA104.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.00
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-(trifluoromethyl)piperidine-1-carboxylate
CID 123612673
Tert-butyl 2,5-dihydroxypyrrole-1-carboxylate
CID 53637766
(2,5-Dihydroxypyrrol-1-yl) 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]acetate
CID 53925778
tert-butyl N-[(2S)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]propan-2-yl]carbamate
CID 53964961
(2,5-Dihydroxypyrrol-1-yl) 2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 54054803
(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
(2,5-Dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 54109610
Tert-butyl 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]piperidine-1-carboxylate
CID 54114629
(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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) piperazine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) piperazine-1,4-dicarboxylate (CID 91012295) is 1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) piperazine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) piperazine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) piperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)On2c(O)ccc2O)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) piperazine-1,4-dicarboxylate?
The InChIKey is XVVJFKWPMJCYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O6/c1-14(2,3)22-12(20)15-6-8-16(9-7-15)13(21)23-17-10(18)4-5-11(17)19/h4-5,18-19H,6-9H2,1-3H3.
What are the key properties of 1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) piperazine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) piperazine-1,4-dicarboxylate has a molecular weight of 327.34 g/mol, XLogP of 1.00, 1 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) piperazine-1,4-dicarboxylate is sourced from PubChem (CID 91012295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).