ethyl (2R)-5-(2,6-difluoro-3-pyridinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate

C12H12F2N2O2 — CID 67462542

IUPACethyl (2R)-5-(2,6-difluoro-3-pyridinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCCOC(=O)[C@H]1CCC(c2ccc(F)nc2F)=N1
InChIInChI=1S/C12H12F2N2O2/c1-2-18-12(17)9-5-4-8(15-9)7-3-6-10(13)16-11(7)14/h3,6,9H,2,4-5H2,1H3/t9-/m1/s1
InChIKeyDXJOYYVFOULXEC-SECBINFHSA-N
MW254.24 g/mol
LogP1.87
Rot. Bonds3

About ethyl (2R)-5-(2,6-difluoro-3-pyridinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate

ethyl (2R)-5-(2,6-difluoro-3-pyridinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate (PubChem CID 67462542) has the molecular formula C12H12F2N2O2 and a molecular weight of 254.24 g/mol. Its IUPAC name is ethyl (2R)-5-(2,6-difluoro-3-pyridinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-5-(2,6-difluoro-3-pyridinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
PubChem CID67462542
Molecular FormulaC12H12F2N2O2
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Nameethyl (2R)-5-(2,6-difluoro-3-pyridinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCCOC(=O)[C@H]1CCC(c2ccc(F)nc2F)=N1
InChIInChI=1S/C12H12F2N2O2/c1-2-18-12(17)9-5-4-8(15-9)7-3-6-10(13)16-11(7)14/h3,6,9H,2,4-5H2,1H3/t9-/m1/s1
InChIKeyDXJOYYVFOULXEC-SECBINFHSA-N
XLogP1.87
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-5-(2,6-difluoro-3-pyridinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
The IUPAC name of ethyl (2R)-5-(2,6-difluoro-3-pyridinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate (CID 67462542) is ethyl (2R)-5-(2,6-difluoro-3-pyridinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl (2R)-5-(2,6-difluoro-3-pyridinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl (2R)-5-(2,6-difluoro-3-pyridinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate is CCOC(=O)[C@H]1CCC(c2ccc(F)nc2F)=N1.
What is the InChIKey of ethyl (2R)-5-(2,6-difluoro-3-pyridinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
The InChIKey is DXJOYYVFOULXEC-SECBINFHSA-N. The full InChI is InChI=1S/C12H12F2N2O2/c1-2-18-12(17)9-5-4-8(15-9)7-3-6-10(13)16-11(7)14/h3,6,9H,2,4-5H2,1H3/t9-/m1/s1.
What are the key properties of ethyl (2R)-5-(2,6-difluoro-3-pyridinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
ethyl (2R)-5-(2,6-difluoro-3-pyridinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate has a molecular weight of 254.24 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-5-(2,6-difluoro-3-pyridinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 67462542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).