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

C11H16N2O4 — CID 141364547

IUPACmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C11H16N2O4/c1-11(2,3)17-10(15)13-7-5-6-12-8(7)9(14)16-4/h5-6,12H,1-4H3,(H,13,15)
InChIKeyNLKNUDZMPBDOBT-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.15
Rot. Bonds2

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

methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate (PubChem CID 141364547) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate
PubChem CID141364547
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C11H16N2O4/c1-11(2,3)17-10(15)13-7-5-6-12-8(7)9(14)16-4/h5-6,12H,1-4H3,(H,13,15)
InChIKeyNLKNUDZMPBDOBT-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

4-(Boc-amino)-1-methyl-1H-pyrrole-2-carboxylic Acid
CID 2735636
Ethyl 3-amino-1H-pyrrole-2-carboxylate
CID 2773439
2,4-dimethyl 3-amino-1H-pyrrole-2,4-dicarboxylate
CID 11084808
tert-butyl 1H-pyrrole-2-carboxylate
CID 15458947
methyl 3-(adamantane-1-carbonylamino)-1H-pyrrole-2-carboxylate
CID 155568851
Ethyl 4-acetamido-1-methylpyrrole-2-carboxylate
CID 332143
3-Amino-2-ethoxycarbonylpyrrole hydrochloride
CID 16427091
Methyl 4-amino-1H-pyrrole-2-carboxylate hydrochloride
CID 43810572
Methyl 3-((tert-butoxycarbonyl)amino)picolinate
CID 49760370
Geranylpyrrol A
CID 132489993
Endostemonine J
CID 170988243
Endostemonine D
CID 170988247

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate (CID 141364547) is methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate?
The InChIKey is NLKNUDZMPBDOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-11(2,3)17-10(15)13-7-5-6-12-8(7)9(14)16-4/h5-6,12H,1-4H3,(H,13,15).
What are the key properties of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate?
methyl 3-[(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 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 141364547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).