methyl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate

C12H18N2O4 — CID 11345817

IUPACmethyl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)OC(C)(C)C)cn1C
InChIInChI=1S/C12H18N2O4/c1-12(2,3)18-11(16)13-8-6-9(10(15)17-5)14(4)7-8/h6-7H,1-5H3,(H,13,16)
InChIKeyKUISTFIATJPTNA-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.16
Rot. Bonds2

About methyl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate

methyl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate (PubChem CID 11345817) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is methyl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate
PubChem CID11345817
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Namemethyl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)OC(C)(C)C)cn1C
InChIInChI=1S/C12H18N2O4/c1-12(2,3)18-11(16)13-8-6-9(10(15)17-5)14(4)7-8/h6-7H,1-5H3,(H,13,16)
InChIKeyKUISTFIATJPTNA-UHFFFAOYSA-N
XLogP2.16
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-Nitropyrrole-2-carboxylate
CID 242169
Methyl 4-nitro-1h-pyrrole-2-carboxylate
CID 261887
4-(Boc-amino)-1-methyl-1H-pyrrole-2-carboxylic Acid
CID 2735636
Methyl 1-methyl-4-nitro-1H-pyrrole-2-carboxylate
CID 2759930
Ethyl 4-[bis(2-chloroethyl)amino]-1-methyl-1H-pyrrole-2-carboxylate
CID 14526090
Methyl 1-methyl-4-(1-methyl-4-nitropyrrole-2-carboxamido)pyrrole-2-carboxylate
CID 592893
1-(tert-Butyl) 2-methyl 1H-pyrrole-1,2-dicarboxylate
CID 11241609
1-tert-butyl 2-methyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-1,2-dicarboxylate
CID 44557750
methyl 4-amino-1-methyl-1H-pyrrole-2-carboxylate hydrochloride
CID 2794656
4-Amino-1-methyl-1H-pyrrole-2-carboxylic acid
CID 3330245
2-Phenylethyl 4-[[4-(methoxycarbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 44249788
Methyl 4-amino-1-methyl-1H-pyrrole-2-carboxylate
CID 2794657

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate (CID 11345817) is methyl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate is COC(=O)c1cc(NC(=O)OC(C)(C)C)cn1C.
What is the InChIKey of methyl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate?
The InChIKey is KUISTFIATJPTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-12(2,3)18-11(16)13-8-6-9(10(15)17-5)14(4)7-8/h6-7H,1-5H3,(H,13,16).
What are the key properties of methyl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate?
methyl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate is sourced from PubChem (CID 11345817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).