tert-butyl (2S,4S)-4-fluoro-2-[[(E)-6-methoxy-6-oxohex-4-enoxy]methyl]pyrrolidine-1-carboxylate

C17H28FNO5 — CID 67404444

IUPACtert-butyl (2S,4S)-4-fluoro-2-[[(E)-6-methoxy-6-oxohex-4-enoxy]methyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)/C=C/CCCOC[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H28FNO5/c1-17(2,3)24-16(21)19-11-13(18)10-14(19)12-23-9-7-5-6-8-15(20)22-4/h6,8,13-14H,5,7,9-12H2,1-4H3/b8-6+/t13-,14-/m0/s1
InChIKeyOEKVOOFKNQQONB-AJKRIUKHSA-N
MW345.41 g/mol
LogP2.86
Rot. Bonds7

About tert-butyl (2S,4S)-4-fluoro-2-[[(E)-6-methoxy-6-oxohex-4-enoxy]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-fluoro-2-[[(E)-6-methoxy-6-oxohex-4-enoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 67404444) has the molecular formula C17H28FNO5 and a molecular weight of 345.41 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-fluoro-2-[[(E)-6-methoxy-6-oxohex-4-enoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-fluoro-2-[[(E)-6-methoxy-6-oxohex-4-enoxy]methyl]pyrrolidine-1-carboxylate
PubChem CID67404444
Molecular FormulaC17H28FNO5
Molecular Weight345.41 g/mol
Exact Mass345.20
IUPAC Nametert-butyl (2S,4S)-4-fluoro-2-[[(E)-6-methoxy-6-oxohex-4-enoxy]methyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)/C=C/CCCOC[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H28FNO5/c1-17(2,3)24-16(21)19-11-13(18)10-14(19)12-23-9-7-5-6-8-15(20)22-4/h6,8,13-14H,5,7,9-12H2,1-4H3/b8-6+/t13-,14-/m0/s1
InChIKeyOEKVOOFKNQQONB-AJKRIUKHSA-N
XLogP2.86
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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,4S)-4-fluoro-2-[[(E)-6-methoxy-6-oxohex-4-enoxy]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-fluoro-2-[[(E)-6-methoxy-6-oxohex-4-enoxy]methyl]pyrrolidine-1-carboxylate (CID 67404444) is tert-butyl (2S,4S)-4-fluoro-2-[[(E)-6-methoxy-6-oxohex-4-enoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-fluoro-2-[[(E)-6-methoxy-6-oxohex-4-enoxy]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-fluoro-2-[[(E)-6-methoxy-6-oxohex-4-enoxy]methyl]pyrrolidine-1-carboxylate is COC(=O)/C=C/CCCOC[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-4-fluoro-2-[[(E)-6-methoxy-6-oxohex-4-enoxy]methyl]pyrrolidine-1-carboxylate?
The InChIKey is OEKVOOFKNQQONB-AJKRIUKHSA-N. The full InChI is InChI=1S/C17H28FNO5/c1-17(2,3)24-16(21)19-11-13(18)10-14(19)12-23-9-7-5-6-8-15(20)22-4/h6,8,13-14H,5,7,9-12H2,1-4H3/b8-6+/t13-,14-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-fluoro-2-[[(E)-6-methoxy-6-oxohex-4-enoxy]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-fluoro-2-[[(E)-6-methoxy-6-oxohex-4-enoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 345.41 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-fluoro-2-[[(E)-6-methoxy-6-oxohex-4-enoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67404444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).