tert-butyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrrole-1-carboxylate

C13H19NO6 — CID 171865401

IUPACtert-butyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrrole-1-carboxylate
SMILESCOC(=O)C(O)C(O)c1cccn1C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO6/c1-13(2,3)20-12(18)14-7-5-6-8(14)9(15)10(16)11(17)19-4/h5-7,9-10,15-16H,1-4H3
InChIKeyREIYQWWVGPKFFH-UHFFFAOYSA-N
MW285.30 g/mol
LogP0.84
Rot. Bonds3

About tert-butyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrrole-1-carboxylate

tert-butyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrrole-1-carboxylate (PubChem CID 171865401) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is tert-butyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrrole-1-carboxylate
PubChem CID171865401
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Nametert-butyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrrole-1-carboxylate
SMILESCOC(=O)C(O)C(O)c1cccn1C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO6/c1-13(2,3)20-12(18)14-7-5-6-8(14)9(15)10(16)11(17)19-4/h5-7,9-10,15-16H,1-4H3
InChIKeyREIYQWWVGPKFFH-UHFFFAOYSA-N
XLogP0.84
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-(1-hydroxy-2-trimethylsilylethyl)pyrrole-1-carboxylate
CID 53242898
tert-butyl 2-[(E)-1-hydroxy-2-methyl-3-oxo-5-phenylpent-4-enyl]pyrrole-1-carboxylate
CID 102510563
tert-butyl 2-(3-aminophenyl)pyrrole-1-carboxylate
CID 22461192
tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]sulfanylpyrrole-1-carboxylate
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tert-butyl 2-[(E)-2-[2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1-carboxylate
CID 102376749
tert-butyl 2-benzoylpyrrole-1-carboxylate
CID 12679450
dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate
CID 102052220
tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrole-1-carboxylate
CID 140967024
tert-butyl 2-thiophen-2-ylpyrrole-1-carboxylate
CID 15851801
tert-butyl 2-(3-aminoanilino)imidazole-1-carboxylate
CID 21480485
tert-butyl 2-[1-(1-benzofuran-2-yl)-3-methylbutyl]pyrrole-1-carboxylate
CID 71740402
tert-butyl 2-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]pyrrole-1-carboxylate
CID 69334638

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrrole-1-carboxylate (CID 171865401) is tert-butyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrrole-1-carboxylate is COC(=O)C(O)C(O)c1cccn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrrole-1-carboxylate?
The InChIKey is REIYQWWVGPKFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6/c1-13(2,3)20-12(18)14-7-5-6-8(14)9(15)10(16)11(17)19-4/h5-7,9-10,15-16H,1-4H3.
What are the key properties of tert-butyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrrole-1-carboxylate?
tert-butyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrrole-1-carboxylate has a molecular weight of 285.30 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrrole-1-carboxylate is sourced from PubChem (CID 171865401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).