(2,5-dihydroxypyrrol-1-yl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C16H18N2O6 — CID 91176429

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C16H18N2O6/c1-16(2,3)23-15(22)17-11-6-4-10(5-7-11)14(21)24-18-12(19)8-9-13(18)20/h4-9,19-20H,1-3H3,(H,17,22)
InChIKeySUQFIRSGEUJHBH-UHFFFAOYSA-N
MW334.33 g/mol
LogP2.52
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

(2,5-dihydroxypyrrol-1-yl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 91176429) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID91176429
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C16H18N2O6/c1-16(2,3)23-15(22)17-11-6-4-10(5-7-11)14(21)24-18-12(19)8-9-13(18)20/h4-9,19-20H,1-3H3,(H,17,22)
InChIKeySUQFIRSGEUJHBH-UHFFFAOYSA-N
XLogP2.52
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2,5-dihydroxypyrrol-1-yl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate with MolForge

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Related Compounds

bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate
CID 168866198
tert-butyl N-[4-[[4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]phenyl]carbamoyl]phenyl]carbamate
CID 67687065
tert-butyl (2,5-dihydroxypyrrol-1-yl) carbonate
CID 54472893
tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 53218743
tert-butyl N-[4-[amino(methyl)carbamoyl]phenyl]carbamate
CID 22419684
tert-butyl N-[4-(2-chloroacetyl)phenyl]carbamate
CID 74788467
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate
CID 25179118
(2,5-dihydroxypyrrol-1-yl) 3-[[(2-methylpropan-2-yl)oxycarbonylamino]oxymethyl]benzoate
CID 90904128
tert-butyl N-[4-(4-acetylphenyl)sulfanylphenyl]carbamate
CID 134492131
tert-butyl N-(4-butanoylphenyl)carbamate
CID 69331401
tert-butyl N-[4-[2-[(4-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl]carbamate
CID 55736690

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 91176429) is (2,5-dihydroxypyrrol-1-yl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is CC(C)(C)OC(=O)Nc1ccc(C(=O)On2c(O)ccc2O)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is SUQFIRSGEUJHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6/c1-16(2,3)23-15(22)17-11-6-4-10(5-7-11)14(21)24-18-12(19)8-9-13(18)20/h4-9,19-20H,1-3H3,(H,17,22).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
(2,5-dihydroxypyrrol-1-yl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 334.33 g/mol, XLogP of 2.52, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 91176429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).