tert-butyl 3-[(2,6-difluoro-3-pyridinyl)methyl]-3-hydroxypyrrolidine-1-carboxylate

C15H20F2N2O3 — CID 163289323

IUPACtert-butyl 3-[(2,6-difluoro-3-pyridinyl)methyl]-3-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(Cc2ccc(F)nc2F)C1
InChIInChI=1S/C15H20F2N2O3/c1-14(2,3)22-13(20)19-7-6-15(21,9-19)8-10-4-5-11(16)18-12(10)17/h4-5,21H,6-9H2,1-3H3
InChIKeyWVBGEOPHPQUXMA-UHFFFAOYSA-N
MW314.33 g/mol
LogP2.27
Rot. Bonds2

About tert-butyl 3-[(2,6-difluoro-3-pyridinyl)methyl]-3-hydroxypyrrolidine-1-carboxylate

tert-butyl 3-[(2,6-difluoro-3-pyridinyl)methyl]-3-hydroxypyrrolidine-1-carboxylate (PubChem CID 163289323) has the molecular formula C15H20F2N2O3 and a molecular weight of 314.33 g/mol. Its IUPAC name is tert-butyl 3-[(2,6-difluoro-3-pyridinyl)methyl]-3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2,6-difluoro-3-pyridinyl)methyl]-3-hydroxypyrrolidine-1-carboxylate
PubChem CID163289323
Molecular FormulaC15H20F2N2O3
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Nametert-butyl 3-[(2,6-difluoro-3-pyridinyl)methyl]-3-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(Cc2ccc(F)nc2F)C1
InChIInChI=1S/C15H20F2N2O3/c1-14(2,3)22-13(20)19-7-6-15(21,9-19)8-10-4-5-11(16)18-12(10)17/h4-5,21H,6-9H2,1-3H3
InChIKeyWVBGEOPHPQUXMA-UHFFFAOYSA-N
XLogP2.27
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
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 tert-butyl 3-[(2,6-difluoro-3-pyridinyl)methyl]-3-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2,6-difluoro-3-pyridinyl)methyl]-3-hydroxypyrrolidine-1-carboxylate (CID 163289323) is tert-butyl 3-[(2,6-difluoro-3-pyridinyl)methyl]-3-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2,6-difluoro-3-pyridinyl)methyl]-3-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2,6-difluoro-3-pyridinyl)methyl]-3-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(Cc2ccc(F)nc2F)C1.
What is the InChIKey of tert-butyl 3-[(2,6-difluoro-3-pyridinyl)methyl]-3-hydroxypyrrolidine-1-carboxylate?
The InChIKey is WVBGEOPHPQUXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O3/c1-14(2,3)22-13(20)19-7-6-15(21,9-19)8-10-4-5-11(16)18-12(10)17/h4-5,21H,6-9H2,1-3H3.
What are the key properties of tert-butyl 3-[(2,6-difluoro-3-pyridinyl)methyl]-3-hydroxypyrrolidine-1-carboxylate?
tert-butyl 3-[(2,6-difluoro-3-pyridinyl)methyl]-3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 314.33 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,6-difluoro-3-pyridinyl)methyl]-3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 163289323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).