methyl 4,5-diphenyl-3,4-dihydro-2H-pyrrole-3-carboxylate

C18H17NO2 — CID 12940310

IUPACmethyl 4,5-diphenyl-3,4-dihydro-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1CN=C(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C18H17NO2/c1-21-18(20)15-12-19-17(14-10-6-3-7-11-14)16(15)13-8-4-2-5-9-13/h2-11,15-16H,12H2,1H3
InChIKeyOCMNRGUEENYBHL-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.06
Rot. Bonds3

About methyl 4,5-diphenyl-3,4-dihydro-2H-pyrrole-3-carboxylate

methyl 4,5-diphenyl-3,4-dihydro-2H-pyrrole-3-carboxylate (PubChem CID 12940310) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 4,5-diphenyl-3,4-dihydro-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-diphenyl-3,4-dihydro-2H-pyrrole-3-carboxylate
PubChem CID12940310
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Namemethyl 4,5-diphenyl-3,4-dihydro-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1CN=C(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C18H17NO2/c1-21-18(20)15-12-19-17(14-10-6-3-7-11-14)16(15)13-8-4-2-5-9-13/h2-11,15-16H,12H2,1H3
InChIKeyOCMNRGUEENYBHL-UHFFFAOYSA-N
XLogP3.06
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5-diphenyl-3,4-dihydro-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4,5-diphenyl-3,4-dihydro-2H-pyrrole-3-carboxylate (CID 12940310) is methyl 4,5-diphenyl-3,4-dihydro-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4,5-diphenyl-3,4-dihydro-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4,5-diphenyl-3,4-dihydro-2H-pyrrole-3-carboxylate is COC(=O)C1CN=C(c2ccccc2)C1c1ccccc1.
What is the InChIKey of methyl 4,5-diphenyl-3,4-dihydro-2H-pyrrole-3-carboxylate?
The InChIKey is OCMNRGUEENYBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-21-18(20)15-12-19-17(14-10-6-3-7-11-14)16(15)13-8-4-2-5-9-13/h2-11,15-16H,12H2,1H3.
What are the key properties of methyl 4,5-diphenyl-3,4-dihydro-2H-pyrrole-3-carboxylate?
methyl 4,5-diphenyl-3,4-dihydro-2H-pyrrole-3-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-diphenyl-3,4-dihydro-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 12940310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).