tert-butyl 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]piperidine-1-carboxylate

C16H24N2O6 — CID 54114629

IUPACtert-butyl 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)On2c(O)ccc2O)CC1
InChIInChI=1S/C16H24N2O6/c1-16(2,3)23-15(22)17-8-6-11(7-9-17)10-14(21)24-18-12(19)4-5-13(18)20/h4-5,11,19-20H,6-10H2,1-3H3
InChIKeyNJMHVRFRCGNADB-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.89
Rot. Bonds3

About tert-butyl 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 54114629) has the molecular formula C16H24N2O6 and a molecular weight of 340.38 g/mol. Its IUPAC name is tert-butyl 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]piperidine-1-carboxylate
PubChem CID54114629
Molecular FormulaC16H24N2O6
Molecular Weight340.38 g/mol
Exact Mass340.16
IUPAC Nametert-butyl 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)On2c(O)ccc2O)CC1
InChIInChI=1S/C16H24N2O6/c1-16(2,3)23-15(22)17-8-6-11(7-9-17)10-14(21)24-18-12(19)4-5-13(18)20/h4-5,11,19-20H,6-10H2,1-3H3
InChIKeyNJMHVRFRCGNADB-UHFFFAOYSA-N
XLogP1.89
TPSA101.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-O-tert-butyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 91291927
(2,5-dihydroxypyrrol-1-yl) (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53987788
(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
1-O-tert-butyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 54165114
(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
(2,5-Dihydroxypyrrol-1-yl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 54370131
1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) piperidine-1,4-dicarboxylate
CID 54379515

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]piperidine-1-carboxylate (CID 54114629) is tert-butyl 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(=O)On2c(O)ccc2O)CC1.
What is the InChIKey of tert-butyl 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is NJMHVRFRCGNADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O6/c1-16(2,3)23-15(22)17-8-6-11(7-9-17)10-14(21)24-18-12(19)4-5-13(18)20/h4-5,11,19-20H,6-10H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 340.38 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 54114629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).