methyl 5-[[(3-methoxy-3-oxopropyl)amino]methyl]-1H-pyrrole-2-carboxylate

C11H16N2O4 — CID 79415866

IUPACmethyl 5-[[(3-methoxy-3-oxopropyl)amino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)CCNCc1ccc(C(=O)OC)[nH]1
InChIInChI=1S/C11H16N2O4/c1-16-10(14)5-6-12-7-8-3-4-9(13-8)11(15)17-2/h3-4,12-13H,5-7H2,1-2H3
InChIKeyHPIQKQNJRYUBQM-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.45
Rot. Bonds6

About methyl 5-[[(3-methoxy-3-oxopropyl)amino]methyl]-1H-pyrrole-2-carboxylate

methyl 5-[[(3-methoxy-3-oxopropyl)amino]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 79415866) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is methyl 5-[[(3-methoxy-3-oxopropyl)amino]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(3-methoxy-3-oxopropyl)amino]methyl]-1H-pyrrole-2-carboxylate
PubChem CID79415866
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Namemethyl 5-[[(3-methoxy-3-oxopropyl)amino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)CCNCc1ccc(C(=O)OC)[nH]1
InChIInChI=1S/C11H16N2O4/c1-16-10(14)5-6-12-7-8-3-4-9(13-8)11(15)17-2/h3-4,12-13H,5-7H2,1-2H3
InChIKeyHPIQKQNJRYUBQM-UHFFFAOYSA-N
XLogP0.45
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 5-[[(3-methoxy-3-oxopropyl)amino]methyl]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 5-[(3-aminopropylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415788
methyl 5-[(3-methylbutylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415521
methyl 5-[[2-(4-chlorophenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79415366
methyl 5-[(2-sulfamoylethylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415869
methyl 5-[(propan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415276
methyl 5-[[2-(dimethylsulfamoyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 106335639
methyl 5-[(2-butoxyethylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415460
methyl 5-[[4-[methyl(propan-2-yl)amino]butylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79415713
methyl 5-[(2,2-dimethylbutylamino)methyl]-1H-pyrrole-2-carboxylate
CID 103460418
methyl 5-[[(3-hydroxycyclobutyl)methylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79416139
methyl 5-[(pyrrol-1-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415396
methyl 5-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate
CID 106393417

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(3-methoxy-3-oxopropyl)amino]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[[(3-methoxy-3-oxopropyl)amino]methyl]-1H-pyrrole-2-carboxylate (CID 79415866) is methyl 5-[[(3-methoxy-3-oxopropyl)amino]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[[(3-methoxy-3-oxopropyl)amino]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[[(3-methoxy-3-oxopropyl)amino]methyl]-1H-pyrrole-2-carboxylate is COC(=O)CCNCc1ccc(C(=O)OC)[nH]1.
What is the InChIKey of methyl 5-[[(3-methoxy-3-oxopropyl)amino]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is HPIQKQNJRYUBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-16-10(14)5-6-12-7-8-3-4-9(13-8)11(15)17-2/h3-4,12-13H,5-7H2,1-2H3.
What are the key properties of methyl 5-[[(3-methoxy-3-oxopropyl)amino]methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[[(3-methoxy-3-oxopropyl)amino]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 240.26 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(3-methoxy-3-oxopropyl)amino]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 79415866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).