tert-butyl (2S,4S)-4-fluoro-2-[[(E)-5-methoxy-5-oxopent-3-enoxy]methyl]pyrrolidine-1-carboxylate

C16H26FNO5 — CID 67405296

IUPACtert-butyl (2S,4S)-4-fluoro-2-[[(E)-5-methoxy-5-oxopent-3-enoxy]methyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)/C=C/CCOC[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26FNO5/c1-16(2,3)23-15(20)18-10-12(17)9-13(18)11-22-8-6-5-7-14(19)21-4/h5,7,12-13H,6,8-11H2,1-4H3/b7-5+/t12-,13-/m0/s1
InChIKeyNNIZPXSGUPFXHM-YTDWTQRBSA-N
MW331.38 g/mol
LogP2.47
Rot. Bonds6

About tert-butyl (2S,4S)-4-fluoro-2-[[(E)-5-methoxy-5-oxopent-3-enoxy]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-fluoro-2-[[(E)-5-methoxy-5-oxopent-3-enoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 67405296) has the molecular formula C16H26FNO5 and a molecular weight of 331.38 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-fluoro-2-[[(E)-5-methoxy-5-oxopent-3-enoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-fluoro-2-[[(E)-5-methoxy-5-oxopent-3-enoxy]methyl]pyrrolidine-1-carboxylate
PubChem CID67405296
Molecular FormulaC16H26FNO5
Molecular Weight331.38 g/mol
Exact Mass331.18
IUPAC Nametert-butyl (2S,4S)-4-fluoro-2-[[(E)-5-methoxy-5-oxopent-3-enoxy]methyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)/C=C/CCOC[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26FNO5/c1-16(2,3)23-15(20)18-10-12(17)9-13(18)11-22-8-6-5-7-14(19)21-4/h5,7,12-13H,6,8-11H2,1-4H3/b7-5+/t12-,13-/m0/s1
InChIKeyNNIZPXSGUPFXHM-YTDWTQRBSA-N
XLogP2.47
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.47
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)-5-methoxy-5-oxopent-3-enoxy]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-fluoro-2-[[(E)-5-methoxy-5-oxopent-3-enoxy]methyl]pyrrolidine-1-carboxylate (CID 67405296) is tert-butyl (2S,4S)-4-fluoro-2-[[(E)-5-methoxy-5-oxopent-3-enoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-fluoro-2-[[(E)-5-methoxy-5-oxopent-3-enoxy]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-fluoro-2-[[(E)-5-methoxy-5-oxopent-3-enoxy]methyl]pyrrolidine-1-carboxylate is COC(=O)/C=C/CCOC[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)-5-methoxy-5-oxopent-3-enoxy]methyl]pyrrolidine-1-carboxylate?
The InChIKey is NNIZPXSGUPFXHM-YTDWTQRBSA-N. The full InChI is InChI=1S/C16H26FNO5/c1-16(2,3)23-15(20)18-10-12(17)9-13(18)11-22-8-6-5-7-14(19)21-4/h5,7,12-13H,6,8-11H2,1-4H3/b7-5+/t12-,13-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-fluoro-2-[[(E)-5-methoxy-5-oxopent-3-enoxy]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-fluoro-2-[[(E)-5-methoxy-5-oxopent-3-enoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 331.38 g/mol, XLogP of 2.47, 6 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)-5-methoxy-5-oxopent-3-enoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67405296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).