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

C12H18N2O4 — CID 125421337

IUPACethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-pyrrole-2-carboxylate
SMILESCCOC(=O)C1=NC=C[C@@H]1NC(=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/h6-8H,5H2,1-4H3,(H,14,16)/t8-/m0/s1
InChIKeyILPAOLNEUDTNND-QMMMGPOBSA-N
MW254.29 g/mol
LogP1.41
Rot. Bonds3

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

ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-pyrrole-2-carboxylate (PubChem CID 125421337) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-pyrrole-2-carboxylate
PubChem CID125421337
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Nameethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-pyrrole-2-carboxylate
SMILESCCOC(=O)C1=NC=C[C@@H]1NC(=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/h6-8H,5H2,1-4H3,(H,14,16)/t8-/m0/s1
InChIKeyILPAOLNEUDTNND-QMMMGPOBSA-N
XLogP1.41
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-pyrrole-2-carboxylate?
The IUPAC name of ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-pyrrole-2-carboxylate (CID 125421337) is ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-pyrrole-2-carboxylate is CCOC(=O)C1=NC=C[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-pyrrole-2-carboxylate?
The InChIKey is ILPAOLNEUDTNND-QMMMGPOBSA-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/h6-8H,5H2,1-4H3,(H,14,16)/t8-/m0/s1.
What are the key properties of ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-pyrrole-2-carboxylate?
ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-pyrrole-2-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-pyrrole-2-carboxylate is sourced from PubChem (CID 125421337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).