tert-butyl (2S,5R)-2-(2,6-difluoro-3-pyridinyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate

C18H22F2N2O4 — CID 67458704

IUPACtert-butyl (2S,5R)-2-(2,6-difluoro-3-pyridinyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)/C=C/[C@H]1CC[C@@H](c2ccc(F)nc2F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22F2N2O4/c1-18(2,3)26-17(24)22-11(6-10-15(23)25-4)5-8-13(22)12-7-9-14(19)21-16(12)20/h6-7,9-11,13H,5,8H2,1-4H3/b10-6+/t11-,13+/m1/s1
InChIKeyBLASUICOZPEASX-RSTGABKKSA-N
MW368.38 g/mol
LogP3.53
Rot. Bonds3

About tert-butyl (2S,5R)-2-(2,6-difluoro-3-pyridinyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate

tert-butyl (2S,5R)-2-(2,6-difluoro-3-pyridinyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 67458704) has the molecular formula C18H22F2N2O4 and a molecular weight of 368.38 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-(2,6-difluoro-3-pyridinyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-(2,6-difluoro-3-pyridinyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
PubChem CID67458704
Molecular FormulaC18H22F2N2O4
Molecular Weight368.38 g/mol
Exact Mass368.15
IUPAC Nametert-butyl (2S,5R)-2-(2,6-difluoro-3-pyridinyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)/C=C/[C@H]1CC[C@@H](c2ccc(F)nc2F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22F2N2O4/c1-18(2,3)26-17(24)22-11(6-10-15(23)25-4)5-8-13(22)12-7-9-14(19)21-16(12)20/h6-7,9-11,13H,5,8H2,1-4H3/b10-6+/t11-,13+/m1/s1
InChIKeyBLASUICOZPEASX-RSTGABKKSA-N
XLogP3.53
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-(2,6-difluoro-3-pyridinyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-(2,6-difluoro-3-pyridinyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate (CID 67458704) is tert-butyl (2S,5R)-2-(2,6-difluoro-3-pyridinyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2-(2,6-difluoro-3-pyridinyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-(2,6-difluoro-3-pyridinyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate is COC(=O)/C=C/[C@H]1CC[C@@H](c2ccc(F)nc2F)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5R)-2-(2,6-difluoro-3-pyridinyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is BLASUICOZPEASX-RSTGABKKSA-N. The full InChI is InChI=1S/C18H22F2N2O4/c1-18(2,3)26-17(24)22-11(6-10-15(23)25-4)5-8-13(22)12-7-9-14(19)21-16(12)20/h6-7,9-11,13H,5,8H2,1-4H3/b10-6+/t11-,13+/m1/s1.
What are the key properties of tert-butyl (2S,5R)-2-(2,6-difluoro-3-pyridinyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,5R)-2-(2,6-difluoro-3-pyridinyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 368.38 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-(2,6-difluoro-3-pyridinyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67458704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).