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

C15H19NO2 — CID 15193205

IUPACethyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)CC1
InChIInChI=1S/C15H19NO2/c1-3-18-15(17)14-9-10-16(12(14)2)11-13-7-5-4-6-8-13/h4-8H,3,9-11H2,1-2H3
InChIKeyITYBBMGDPCDTML-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.73
Rot. Bonds4

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

ethyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate (PubChem CID 15193205) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is ethyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate
PubChem CID15193205
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Nameethyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)CC1
InChIInChI=1S/C15H19NO2/c1-3-18-15(17)14-9-10-16(12(14)2)11-13-7-5-4-6-8-13/h4-8H,3,9-11H2,1-2H3
InChIKeyITYBBMGDPCDTML-UHFFFAOYSA-N
XLogP2.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-benzyl-5-methyl-2,3-dihydropyrrole-4-carbaldehyde
CID 11557490
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate?
The IUPAC name of ethyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate (CID 15193205) is ethyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccccc2)CC1.
What is the InChIKey of ethyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate?
The InChIKey is ITYBBMGDPCDTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-3-18-15(17)14-9-10-16(12(14)2)11-13-7-5-4-6-8-13/h4-8H,3,9-11H2,1-2H3.
What are the key properties of ethyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate?
ethyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate has a molecular weight of 245.32 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate is sourced from PubChem (CID 15193205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).