methyl (2R)-2-(difluoromethyl)-5-phenyl-3,4-dihydropyrrole-2-carboxylate

C13H13F2NO2 — CID 156775043

IUPACmethyl (2R)-2-(difluoromethyl)-5-phenyl-3,4-dihydropyrrole-2-carboxylate
SMILESCOC(=O)[C@@]1(C(F)F)CCC(c2ccccc2)=N1
InChIInChI=1S/C13H13F2NO2/c1-18-12(17)13(11(14)15)8-7-10(16-13)9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3/t13-/m0/s1
InChIKeyULADZHDLRYXGKC-ZDUSSCGKSA-N
MW253.25 g/mol
LogP2.45
Rot. Bonds3

About methyl (2R)-2-(difluoromethyl)-5-phenyl-3,4-dihydropyrrole-2-carboxylate

methyl (2R)-2-(difluoromethyl)-5-phenyl-3,4-dihydropyrrole-2-carboxylate (PubChem CID 156775043) has the molecular formula C13H13F2NO2 and a molecular weight of 253.25 g/mol. Its IUPAC name is methyl (2R)-2-(difluoromethyl)-5-phenyl-3,4-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-(difluoromethyl)-5-phenyl-3,4-dihydropyrrole-2-carboxylate
PubChem CID156775043
Molecular FormulaC13H13F2NO2
Molecular Weight253.25 g/mol
Exact Mass253.09
IUPAC Namemethyl (2R)-2-(difluoromethyl)-5-phenyl-3,4-dihydropyrrole-2-carboxylate
SMILESCOC(=O)[C@@]1(C(F)F)CCC(c2ccccc2)=N1
InChIInChI=1S/C13H13F2NO2/c1-18-12(17)13(11(14)15)8-7-10(16-13)9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3/t13-/m0/s1
InChIKeyULADZHDLRYXGKC-ZDUSSCGKSA-N
XLogP2.45
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(difluoromethyl)-5-phenyl-3,4-dihydropyrrole-2-carboxylate?
The IUPAC name of methyl (2R)-2-(difluoromethyl)-5-phenyl-3,4-dihydropyrrole-2-carboxylate (CID 156775043) is methyl (2R)-2-(difluoromethyl)-5-phenyl-3,4-dihydropyrrole-2-carboxylate.
What is the SMILES notation for methyl (2R)-2-(difluoromethyl)-5-phenyl-3,4-dihydropyrrole-2-carboxylate?
The canonical SMILES for methyl (2R)-2-(difluoromethyl)-5-phenyl-3,4-dihydropyrrole-2-carboxylate is COC(=O)[C@@]1(C(F)F)CCC(c2ccccc2)=N1.
What is the InChIKey of methyl (2R)-2-(difluoromethyl)-5-phenyl-3,4-dihydropyrrole-2-carboxylate?
The InChIKey is ULADZHDLRYXGKC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H13F2NO2/c1-18-12(17)13(11(14)15)8-7-10(16-13)9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3/t13-/m0/s1.
What are the key properties of methyl (2R)-2-(difluoromethyl)-5-phenyl-3,4-dihydropyrrole-2-carboxylate?
methyl (2R)-2-(difluoromethyl)-5-phenyl-3,4-dihydropyrrole-2-carboxylate has a molecular weight of 253.25 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(difluoromethyl)-5-phenyl-3,4-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 156775043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).