methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate

C11H16N2O4 — CID 102513755

IUPACmethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)OC(C)(C)C)c[nH]1
InChIInChI=1S/C11H16N2O4/c1-11(2,3)17-10(15)13-7-5-8(12-6-7)9(14)16-4/h5-6,12H,1-4H3,(H,13,15)
InChIKeyQNOADFQHLRFJIC-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.15
Rot. Bonds2

About methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate

methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate (PubChem CID 102513755) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate
PubChem CID102513755
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Namemethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)OC(C)(C)C)c[nH]1
InChIInChI=1S/C11H16N2O4/c1-11(2,3)17-10(15)13-7-5-8(12-6-7)9(14)16-4/h5-6,12H,1-4H3,(H,13,15)
InChIKeyQNOADFQHLRFJIC-UHFFFAOYSA-N
XLogP2.15
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrol-2-yl]-2-oxoethyl]amino]pyrrole-2-carboxylic acid
CID 163616902
methyl 3-(3-hydroxy-5-methoxycarbonylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 56973175
tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
methyl 2-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 121396611
tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane
CID 143766104
tert-butyl 4-amino-1H-pyrrole-2-carboxylate
CID 61310600
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-2-carboxylate
CID 147345487
methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrochloride
CID 71186727
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carboxylate
CID 172528833
tert-butyl N-(1,2-dihydroazet-3-yl)carbamate
CID 68933246
tert-butyl N-[4-(6-oxo-1H-pyridin-3-yl)phenyl]carbamate
CID 53218281
tert-butyl N-(3,5-dinitrosophenyl)carbamate
CID 129228787

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate (CID 102513755) is methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(NC(=O)OC(C)(C)C)c[nH]1.
What is the InChIKey of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate?
The InChIKey is QNOADFQHLRFJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-11(2,3)17-10(15)13-7-5-8(12-6-7)9(14)16-4/h5-6,12H,1-4H3,(H,13,15).
What are the key properties of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate?
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate has a molecular weight of 240.26 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 102513755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).