tert-butyl (2S,4S)-2-[[(Z)-4-butoxybut-2-enoxy]methyl]-4-fluoropyrrolidine-1-carboxylate

C18H32FNO4 — CID 71221072

IUPACtert-butyl (2S,4S)-2-[[(Z)-4-butoxybut-2-enoxy]methyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCCCCOC/C=C\COC[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H32FNO4/c1-5-6-9-22-10-7-8-11-23-14-16-12-15(19)13-20(16)17(21)24-18(2,3)4/h7-8,15-16H,5-6,9-14H2,1-4H3/b8-7-/t15-,16-/m0/s1
InChIKeyGQPFADABPOFOBA-FLELRFNZSA-N
MW345.46 g/mol
LogP3.72
Rot. Bonds9

About tert-butyl (2S,4S)-2-[[(Z)-4-butoxybut-2-enoxy]methyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[[(Z)-4-butoxybut-2-enoxy]methyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 71221072) has the molecular formula C18H32FNO4 and a molecular weight of 345.46 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[[(Z)-4-butoxybut-2-enoxy]methyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[[(Z)-4-butoxybut-2-enoxy]methyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID71221072
Molecular FormulaC18H32FNO4
Molecular Weight345.46 g/mol
Exact Mass345.23
IUPAC Nametert-butyl (2S,4S)-2-[[(Z)-4-butoxybut-2-enoxy]methyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCCCCOC/C=C\COC[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H32FNO4/c1-5-6-9-22-10-7-8-11-23-14-16-12-15(19)13-20(16)17(21)24-18(2,3)4/h7-8,15-16H,5-6,9-14H2,1-4H3/b8-7-/t15-,16-/m0/s1
InChIKeyGQPFADABPOFOBA-FLELRFNZSA-N
XLogP3.72
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[[(Z)-4-butoxybut-2-enoxy]methyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[[(Z)-4-butoxybut-2-enoxy]methyl]-4-fluoropyrrolidine-1-carboxylate (CID 71221072) is tert-butyl (2S,4S)-2-[[(Z)-4-butoxybut-2-enoxy]methyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[[(Z)-4-butoxybut-2-enoxy]methyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[[(Z)-4-butoxybut-2-enoxy]methyl]-4-fluoropyrrolidine-1-carboxylate is CCCCOC/C=C\COC[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-2-[[(Z)-4-butoxybut-2-enoxy]methyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is GQPFADABPOFOBA-FLELRFNZSA-N. The full InChI is InChI=1S/C18H32FNO4/c1-5-6-9-22-10-7-8-11-23-14-16-12-15(19)13-20(16)17(21)24-18(2,3)4/h7-8,15-16H,5-6,9-14H2,1-4H3/b8-7-/t15-,16-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[[(Z)-4-butoxybut-2-enoxy]methyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[[(Z)-4-butoxybut-2-enoxy]methyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 345.46 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[[(Z)-4-butoxybut-2-enoxy]methyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 71221072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).