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

C14H17NO2 — CID 101371123

IUPACmethyl 1-benzyl-4-methyl-2,5-dihydropyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)CN(Cc2ccccc2)C1
InChIInChI=1S/C14H17NO2/c1-11-8-15(10-13(11)14(16)17-2)9-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3
InChIKeyXEAKBDMWXAIXDT-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.99
Rot. Bonds3

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

methyl 1-benzyl-4-methyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 101371123) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is methyl 1-benzyl-4-methyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-4-methyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID101371123
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Namemethyl 1-benzyl-4-methyl-2,5-dihydropyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)CN(Cc2ccccc2)C1
InChIInChI=1S/C14H17NO2/c1-11-8-15(10-13(11)14(16)17-2)9-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3
InChIKeyXEAKBDMWXAIXDT-UHFFFAOYSA-N
XLogP1.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-benzyl-4-hydroxy-2,5-dihydropyrrole-3-carboxylate
CID 91825963
methyl 4-amino-1-benzyl-2,5-dihydropyrrole-3-carboxylate
CID 67427058
azanium 1-benzyl-5-methoxycarbonyl-3,6-dihydro-2H-pyridin-4-olate
CID 171364096
methyl 4-(1-benzyl-4-oxopyrrolidine-3-carbonyl)benzoate
CID 59136239
methyl 2-amino-5-benzyl-4,6-dihydrothieno[2,3-c]pyrrole-3-carboxylate
CID 71777880
methyl 1-benzyl-4-hydroxy-6-oxo-2,5-dihydropyridine-3-carboxylate
CID 70295519
methyl 3-amino-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carboxylate
CID 126455402
diethyl 1,3-dibenzyl-2,4-dihydropyrimidine-5,6-dicarboxylate
CID 101437732
methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
CID 5009939
N-(2-benzyl-1,3-dihydroisoindol-5-yl)acetamide
CID 15167888
ethyl 2-(1-benzyl-5-methyl-3,6-dihydro-2H-pyridin-4-yl)acetate
CID 10707422
methyl 1-benzyl-1,2,4-triazole-3-carboxylate
CID 67023628

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-4-methyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of methyl 1-benzyl-4-methyl-2,5-dihydropyrrole-3-carboxylate (CID 101371123) is methyl 1-benzyl-4-methyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-4-methyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-4-methyl-2,5-dihydropyrrole-3-carboxylate is COC(=O)C1=C(C)CN(Cc2ccccc2)C1.
What is the InChIKey of methyl 1-benzyl-4-methyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is XEAKBDMWXAIXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-11-8-15(10-13(11)14(16)17-2)9-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3.
What are the key properties of methyl 1-benzyl-4-methyl-2,5-dihydropyrrole-3-carboxylate?
methyl 1-benzyl-4-methyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 231.30 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-4-methyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 101371123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).