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

C15H23N3O6 — CID 91011088

IUPACtert-butyl 4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)On2c(O)ccc2O)CC1
InChIInChI=1S/C15H23N3O6/c1-15(2,3)23-14(22)17-8-6-10(7-9-17)16-13(21)24-18-11(19)4-5-12(18)20/h4-5,10,19-20H,6-9H2,1-3H3,(H,16,21)
InChIKeyVNBBIIPXRORZEX-UHFFFAOYSA-N
MW341.36 g/mol
LogP1.44
Rot. Bonds2

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

tert-butyl 4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]piperidine-1-carboxylate (PubChem CID 91011088) has the molecular formula C15H23N3O6 and a molecular weight of 341.36 g/mol. Its IUPAC name is tert-butyl 4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]piperidine-1-carboxylate
PubChem CID91011088
Molecular FormulaC15H23N3O6
Molecular Weight341.36 g/mol
Exact Mass341.16
IUPAC Nametert-butyl 4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)On2c(O)ccc2O)CC1
InChIInChI=1S/C15H23N3O6/c1-15(2,3)23-14(22)17-8-6-10(7-9-17)16-13(21)24-18-11(19)4-5-12(18)20/h4-5,10,19-20H,6-9H2,1-3H3,(H,16,21)
InChIKeyVNBBIIPXRORZEX-UHFFFAOYSA-N
XLogP1.44
TPSA113.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 2-(trifluoromethyl)piperidine-1-carboxylate
CID 123612673
1-O-(2,5-dihydroxypyrrol-1-yl) 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 53793902
(2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53795865
(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
(2,5-dihydroxypyrrol-1-yl) (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 53954343
tert-butyl N-[(2S)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]propan-2-yl]carbamate
CID 53964961
(2,5-dihydroxypyrrol-1-yl) (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53987788
(2,5-dihydroxypyrrol-1-yl) (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53991653
(2,5-dihydroxypyrrol-1-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54025288
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54025289
(2,5-Dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 54109610
(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoyl]amino]acetate
CID 54175676

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]piperidine-1-carboxylate (CID 91011088) is tert-butyl 4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)On2c(O)ccc2O)CC1.
What is the InChIKey of tert-butyl 4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]piperidine-1-carboxylate?
The InChIKey is VNBBIIPXRORZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O6/c1-15(2,3)23-14(22)17-8-6-10(7-9-17)16-13(21)24-18-11(19)4-5-12(18)20/h4-5,10,19-20H,6-9H2,1-3H3,(H,16,21).
What are the key properties of tert-butyl 4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]piperidine-1-carboxylate?
tert-butyl 4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]piperidine-1-carboxylate has a molecular weight of 341.36 g/mol, XLogP of 1.44, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 91011088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).