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

C12H18N2O4 — CID 69027053

IUPACethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H18N2O4/c1-5-17-10(15)9-8(6-7-13-9)14-11(16)18-12(2,3)4/h6-7,13H,5H2,1-4H3,(H,14,16)
InChIKeySNPMOXPMDVCCEM-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.54
Rot. Bonds3

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

ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate (PubChem CID 69027053) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate
PubChem CID69027053
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Nameethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H18N2O4/c1-5-17-10(15)9-8(6-7-13-9)14-11(16)18-12(2,3)4/h6-7,13H,5H2,1-4H3,(H,14,16)
InChIKeySNPMOXPMDVCCEM-UHFFFAOYSA-N
XLogP2.54
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate (CID 69027053) is ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate?
The InChIKey is SNPMOXPMDVCCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-5-17-10(15)9-8(6-7-13-9)14-11(16)18-12(2,3)4/h6-7,13H,5H2,1-4H3,(H,14,16).
What are the key properties of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate?
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 69027053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).