ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate

C13H20N2O4 — CID 140529321

IUPACethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H20N2O4/c1-5-18-11(16)9-6-10(14-7-9)8-15-12(17)19-13(2,3)4/h6-7,14H,5,8H2,1-4H3,(H,15,17)
InChIKeyMKPGVOYESIFGDE-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.22
Rot. Bonds4

About ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate

ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate (PubChem CID 140529321) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate
PubChem CID140529321
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Nameethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H20N2O4/c1-5-18-11(16)9-6-10(14-7-9)8-15-12(17)19-13(2,3)4/h6-7,14H,5,8H2,1-4H3,(H,15,17)
InChIKeyMKPGVOYESIFGDE-UHFFFAOYSA-N
XLogP2.22
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate (CID 140529321) is ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c[nH]c(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate?
The InChIKey is MKPGVOYESIFGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-5-18-11(16)9-6-10(14-7-9)8-15-12(17)19-13(2,3)4/h6-7,14H,5,8H2,1-4H3,(H,15,17).
What are the key properties of ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate?
ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 140529321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).