benzyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C19H19NO3 — CID 2872890

IUPACbenzyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2CC(C(=O)OCc3ccccc3)CC2=O)cc1
InChIInChI=1S/C19H19NO3/c1-14-7-9-17(10-8-14)20-12-16(11-18(20)21)19(22)23-13-15-5-3-2-4-6-15/h2-10,16H,11-13H2,1H3
InChIKeyALJLCDTVFSOCFO-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.09
Rot. Bonds4

About benzyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

benzyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 2872890) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is benzyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID2872890
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Namebenzyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2CC(C(=O)OCc3ccccc3)CC2=O)cc1
InChIInChI=1S/C19H19NO3/c1-14-7-9-17(10-8-14)20-12-16(11-18(20)21)19(22)23-13-15-5-3-2-4-6-15/h2-10,16H,11-13H2,1H3
InChIKeyALJLCDTVFSOCFO-UHFFFAOYSA-N
XLogP3.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of benzyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 2872890) is benzyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for benzyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for benzyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(N2CC(C(=O)OCc3ccccc3)CC2=O)cc1.
What is the InChIKey of benzyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is ALJLCDTVFSOCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-14-7-9-17(10-8-14)20-12-16(11-18(20)21)19(22)23-13-15-5-3-2-4-6-15/h2-10,16H,11-13H2,1H3.
What are the key properties of benzyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
benzyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 309.37 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 2872890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).