(Z)-(2S,4S)-2-(4-benzyloxy-2-butenyloxymethyl)-1-(tert-butoxycarbonyl)-4-fluoropyrrolidine

C21H30FNO4 — CID 67406569

IUPACtert-butyl (2S,4S)-4-fluoro-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](C[C@H]1COC/C=C\COCC2=CC=CC=C2)F
InChIInChI=1S/C21H30FNO4/c1-21(2,3)27-20(24)23-14-18(22)13-19(23)16-26-12-8-7-11-25-15-17-9-5-4-6-10-17/h4-10,18-19H,11-16H2,1-3H3/b8-7-/t18-,19-/m0/s1
InChIKeyAIJRKYSLIRYPQU-XSAZBNQGSA-N
MW379.50 g/mol
LogP3.20
Rot. Bonds10

About (Z)-(2S,4S)-2-(4-benzyloxy-2-butenyloxymethyl)-1-(tert-butoxycarbonyl)-4-fluoropyrrolidine

(Z)-(2S,4S)-2-(4-benzyloxy-2-butenyloxymethyl)-1-(tert-butoxycarbonyl)-4-fluoropyrrolidine (PubChem CID 67406569) has the molecular formula C21H30FNO4 and a molecular weight of 379.50 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-fluoro-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(Z)-(2S,4S)-2-(4-benzyloxy-2-butenyloxymethyl)-1-(tert-butoxycarbonyl)-4-fluoropyrrolidine
PubChem CID67406569
Molecular FormulaC21H30FNO4
Molecular Weight379.50 g/mol
Exact Mass379.22
IUPAC Nametert-butyl (2S,4S)-4-fluoro-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](C[C@H]1COC/C=C\COCC2=CC=CC=C2)F
InChIInChI=1S/C21H30FNO4/c1-21(2,3)27-20(24)23-14-18(22)13-19(23)16-26-12-8-7-11-25-15-17-9-5-4-6-10-17/h4-10,18-19H,11-16H2,1-3H3/b8-7-/t18-,19-/m0/s1
InChIKeyAIJRKYSLIRYPQU-XSAZBNQGSA-N
XLogP3.20
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity471

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (Z)-(2S,4S)-2-(4-benzyloxy-2-butenyloxymethyl)-1-(tert-butoxycarbonyl)-4-fluoropyrrolidine?
The IUPAC name of (Z)-(2S,4S)-2-(4-benzyloxy-2-butenyloxymethyl)-1-(tert-butoxycarbonyl)-4-fluoropyrrolidine (CID 67406569) is tert-butyl (2S,4S)-4-fluoro-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (Z)-(2S,4S)-2-(4-benzyloxy-2-butenyloxymethyl)-1-(tert-butoxycarbonyl)-4-fluoropyrrolidine?
The canonical SMILES for (Z)-(2S,4S)-2-(4-benzyloxy-2-butenyloxymethyl)-1-(tert-butoxycarbonyl)-4-fluoropyrrolidine is CC(C)(C)OC(=O)N1C[C@H](C[C@H]1COC/C=C\COCC2=CC=CC=C2)F.
What is the InChIKey of (Z)-(2S,4S)-2-(4-benzyloxy-2-butenyloxymethyl)-1-(tert-butoxycarbonyl)-4-fluoropyrrolidine?
The InChIKey is AIJRKYSLIRYPQU-XSAZBNQGSA-N. The full InChI is InChI=1S/C21H30FNO4/c1-21(2,3)27-20(24)23-14-18(22)13-19(23)16-26-12-8-7-11-25-15-17-9-5-4-6-10-17/h4-10,18-19H,11-16H2,1-3H3/b8-7-/t18-,19-/m0/s1.
What are the key properties of (Z)-(2S,4S)-2-(4-benzyloxy-2-butenyloxymethyl)-1-(tert-butoxycarbonyl)-4-fluoropyrrolidine?
(Z)-(2S,4S)-2-(4-benzyloxy-2-butenyloxymethyl)-1-(tert-butoxycarbonyl)-4-fluoropyrrolidine has a molecular weight of 379.50 g/mol, XLogP of 3.20, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-(2S,4S)-2-(4-benzyloxy-2-butenyloxymethyl)-1-(tert-butoxycarbonyl)-4-fluoropyrrolidine is sourced from PubChem (CID 67406569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).