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

C12H13NO2 — CID 3839051

IUPACmethyl 5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCOC(=O)C1CCC(c2ccccc2)=N1
InChIInChI=1S/C12H13NO2/c1-15-12(14)11-8-7-10(13-11)9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3
InChIKeyNAXNNWHGOJPWKA-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.81
Rot. Bonds2

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

methyl 5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate (PubChem CID 3839051) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is methyl 5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
PubChem CID3839051
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Namemethyl 5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCOC(=O)C1CCC(c2ccccc2)=N1
InChIInChI=1S/C12H13NO2/c1-15-12(14)11-8-7-10(13-11)9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3
InChIKeyNAXNNWHGOJPWKA-UHFFFAOYSA-N
XLogP1.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate (CID 3839051) is methyl 5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate is COC(=O)C1CCC(c2ccccc2)=N1.
What is the InChIKey of methyl 5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The InChIKey is NAXNNWHGOJPWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-15-12(14)11-8-7-10(13-11)9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3.
What are the key properties of methyl 5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
methyl 5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate has a molecular weight of 203.24 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 3839051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).