methyl 4-amino-1-benzyl-2,5-dihydropyrrole-3-carboxylate

C13H16N2O2 — CID 67427058

IUPACmethyl 4-amino-1-benzyl-2,5-dihydropyrrole-3-carboxylate
SMILESCOC(=O)C1=C(N)CN(Cc2ccccc2)C1
InChIInChI=1S/C13H16N2O2/c1-17-13(16)11-8-15(9-12(11)14)7-10-5-3-2-4-6-10/h2-6H,7-9,14H2,1H3
InChIKeyYYOMMNKTNDZCLP-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.89
Rot. Bonds3

About methyl 4-amino-1-benzyl-2,5-dihydropyrrole-3-carboxylate

methyl 4-amino-1-benzyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 67427058) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl 4-amino-1-benzyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-benzyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID67427058
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Namemethyl 4-amino-1-benzyl-2,5-dihydropyrrole-3-carboxylate
SMILESCOC(=O)C1=C(N)CN(Cc2ccccc2)C1
InChIInChI=1S/C13H16N2O2/c1-17-13(16)11-8-15(9-12(11)14)7-10-5-3-2-4-6-10/h2-6H,7-9,14H2,1H3
InChIKeyYYOMMNKTNDZCLP-UHFFFAOYSA-N
XLogP0.89
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-benzyl-4-hydroxy-2,5-dihydropyrrole-3-carboxylate
CID 91825963
methyl 1-benzyl-4-methyl-2,5-dihydropyrrole-3-carboxylate
CID 101371123
azanium 1-benzyl-5-methoxycarbonyl-3,6-dihydro-2H-pyridin-4-olate
CID 171364096
methyl 2-amino-5-benzyl-4,6-dihydrothieno[2,3-c]pyrrole-3-carboxylate
CID 71777880
methyl 3-amino-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carboxylate
CID 126455402
methyl 1-benzyl-4-hydroxy-6-oxo-2,5-dihydropyridine-3-carboxylate
CID 70295519
diethyl 1,3-dibenzyl-2,4-dihydropyrimidine-5,6-dicarboxylate
CID 101437732
methyl 4-(1-benzyl-4-oxopyrrolidine-3-carbonyl)benzoate
CID 59136239
methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 59740832
methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
CID 5009939
methyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044632
N-(2-benzyl-1,3-dihydroisoindol-5-yl)acetamide
CID 15167888

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-benzyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of methyl 4-amino-1-benzyl-2,5-dihydropyrrole-3-carboxylate (CID 67427058) is methyl 4-amino-1-benzyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-amino-1-benzyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for methyl 4-amino-1-benzyl-2,5-dihydropyrrole-3-carboxylate is COC(=O)C1=C(N)CN(Cc2ccccc2)C1.
What is the InChIKey of methyl 4-amino-1-benzyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is YYOMMNKTNDZCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-17-13(16)11-8-15(9-12(11)14)7-10-5-3-2-4-6-10/h2-6H,7-9,14H2,1H3.
What are the key properties of methyl 4-amino-1-benzyl-2,5-dihydropyrrole-3-carboxylate?
methyl 4-amino-1-benzyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-benzyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 67427058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).