ethyl 3-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate

C14H22N2O5 — CID 70296441

IUPACethyl 3-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(NC(=O)OC(C)(C)C)c1COC
InChIInChI=1S/C14H22N2O5/c1-6-20-12(17)11-9(8-19-5)10(7-15-11)16-13(18)21-14(2,3)4/h7,15H,6,8H2,1-5H3,(H,16,18)
InChIKeyXKOMQHIRSOMMPZ-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.68
Rot. Bonds5

About ethyl 3-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate

ethyl 3-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate (PubChem CID 70296441) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is ethyl 3-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate
PubChem CID70296441
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Nameethyl 3-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(NC(=O)OC(C)(C)C)c1COC
InChIInChI=1S/C14H22N2O5/c1-6-20-12(17)11-9(8-19-5)10(7-15-11)16-13(18)21-14(2,3)4/h7,15H,6,8H2,1-5H3,(H,16,18)
InChIKeyXKOMQHIRSOMMPZ-UHFFFAOYSA-N
XLogP2.68
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate (CID 70296441) is ethyl 3-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]cc(NC(=O)OC(C)(C)C)c1COC.
What is the InChIKey of ethyl 3-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate?
The InChIKey is XKOMQHIRSOMMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-6-20-12(17)11-9(8-19-5)10(7-15-11)16-13(18)21-14(2,3)4/h7,15H,6,8H2,1-5H3,(H,16,18).
What are the key properties of ethyl 3-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate?
ethyl 3-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 70296441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).