(2,5-dihydroxypyrrol-1-yl) 3-[[(2-methylpropan-2-yl)oxycarbonylamino]oxymethyl]benzoate

C17H20N2O7 — CID 90904128

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-[[(2-methylpropan-2-yl)oxycarbonylamino]oxymethyl]benzoate
SMILESCC(C)(C)OC(=O)NOCc1cccc(C(=O)On2c(O)ccc2O)c1
InChIInChI=1S/C17H20N2O7/c1-17(2,3)25-16(23)18-24-10-11-5-4-6-12(9-11)15(22)26-19-13(20)7-8-14(19)21/h4-9,20-21H,10H2,1-3H3,(H,18,23)
InChIKeyYJCGZLQGFMCORS-UHFFFAOYSA-N
MW364.35 g/mol
LogP2.12
Rot. Bonds5

About (2,5-dihydroxypyrrol-1-yl) 3-[[(2-methylpropan-2-yl)oxycarbonylamino]oxymethyl]benzoate

(2,5-dihydroxypyrrol-1-yl) 3-[[(2-methylpropan-2-yl)oxycarbonylamino]oxymethyl]benzoate (PubChem CID 90904128) has the molecular formula C17H20N2O7 and a molecular weight of 364.35 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-[[(2-methylpropan-2-yl)oxycarbonylamino]oxymethyl]benzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-[[(2-methylpropan-2-yl)oxycarbonylamino]oxymethyl]benzoate
PubChem CID90904128
Molecular FormulaC17H20N2O7
Molecular Weight364.35 g/mol
Exact Mass364.13
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-[[(2-methylpropan-2-yl)oxycarbonylamino]oxymethyl]benzoate
SMILESCC(C)(C)OC(=O)NOCc1cccc(C(=O)On2c(O)ccc2O)c1
InChIInChI=1S/C17H20N2O7/c1-17(2,3)25-16(23)18-24-10-11-5-4-6-12(9-11)15(22)26-19-13(20)7-8-14(19)21/h4-9,20-21H,10H2,1-3H3,(H,18,23)
InChIKeyYJCGZLQGFMCORS-UHFFFAOYSA-N
XLogP2.12
TPSA119.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[[(2-methylpropan-2-yl)oxycarbonylamino]oxymethyl]benzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[[(2-methylpropan-2-yl)oxycarbonylamino]oxymethyl]benzoate (CID 90904128) is (2,5-dihydroxypyrrol-1-yl) 3-[[(2-methylpropan-2-yl)oxycarbonylamino]oxymethyl]benzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-[[(2-methylpropan-2-yl)oxycarbonylamino]oxymethyl]benzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-[[(2-methylpropan-2-yl)oxycarbonylamino]oxymethyl]benzoate is CC(C)(C)OC(=O)NOCc1cccc(C(=O)On2c(O)ccc2O)c1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-[[(2-methylpropan-2-yl)oxycarbonylamino]oxymethyl]benzoate?
The InChIKey is YJCGZLQGFMCORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O7/c1-17(2,3)25-16(23)18-24-10-11-5-4-6-12(9-11)15(22)26-19-13(20)7-8-14(19)21/h4-9,20-21H,10H2,1-3H3,(H,18,23).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-[[(2-methylpropan-2-yl)oxycarbonylamino]oxymethyl]benzoate?
(2,5-dihydroxypyrrol-1-yl) 3-[[(2-methylpropan-2-yl)oxycarbonylamino]oxymethyl]benzoate has a molecular weight of 364.35 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-[[(2-methylpropan-2-yl)oxycarbonylamino]oxymethyl]benzoate is sourced from PubChem (CID 90904128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).