2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoropyrrolidine-1,2-dicarboxylate

C26H36FNO7 — CID 163226065

IUPAC2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoropyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)CC/C=C/COC[C@@]1(F)C[C@@H](C(=O)OCc2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H36FNO7/c1-5-33-22(29)14-10-7-11-15-32-19-26(27)16-21(28(18-26)24(31)35-25(2,3)4)23(30)34-17-20-12-8-6-9-13-20/h6-9,11-13,21H,5,10,14-19H2,1-4H3/b11-7+/t21-,26+/m0/s1
InChIKeySRKDPULUAUHHAN-SZWIBNMXSA-N
MW493.57 g/mol
LogP4.36
Rot. Bonds11

About 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoropyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoropyrrolidine-1,2-dicarboxylate (PubChem CID 163226065) has the molecular formula C26H36FNO7 and a molecular weight of 493.57 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoropyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoropyrrolidine-1,2-dicarboxylate
PubChem CID163226065
Molecular FormulaC26H36FNO7
Molecular Weight493.57 g/mol
Exact Mass493.25
IUPAC Name2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoropyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)CC/C=C/COC[C@@]1(F)C[C@@H](C(=O)OCc2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H36FNO7/c1-5-33-22(29)14-10-7-11-15-32-19-26(27)16-21(28(18-26)24(31)35-25(2,3)4)23(30)34-17-20-12-8-6-9-13-20/h6-9,11-13,21H,5,10,14-19H2,1-4H3/b11-7+/t21-,26+/m0/s1
InChIKeySRKDPULUAUHHAN-SZWIBNMXSA-N
XLogP4.36
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoropyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

2-O-benzyl 1-O-tert-butyl (2S,4R)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 126653832
benzyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoro-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylate
CID 163226423
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1,2-dicarboxylate
CID 170165040
2-O-benzyl 1-O-tert-butyl (4R)-4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate
CID 126642822
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 126653811
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-fluorophenoxy)methylsulfanylmethyl]pyrrolidine-1,2-dicarboxylate
CID 174985883
8-O-benzyl 7-O-tert-butyl (5R,8S)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7,8-dicarboxylate
CID 101015518
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(2-methylsulfonyloxyethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 169197747
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 91825949
1-O-tert-butyl 2-O-ethyl 4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156522640
benzyl (4R)-4-fluoro-4-(methoxymethyl)-1-[2-(methylamino)acetyl]pyrrolidine-2-carboxylate
CID 170298976

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoropyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoropyrrolidine-1,2-dicarboxylate (CID 163226065) is 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoropyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoropyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoropyrrolidine-1,2-dicarboxylate is CCOC(=O)CC/C=C/COC[C@@]1(F)C[C@@H](C(=O)OCc2ccccc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoropyrrolidine-1,2-dicarboxylate?
The InChIKey is SRKDPULUAUHHAN-SZWIBNMXSA-N. The full InChI is InChI=1S/C26H36FNO7/c1-5-33-22(29)14-10-7-11-15-32-19-26(27)16-21(28(18-26)24(31)35-25(2,3)4)23(30)34-17-20-12-8-6-9-13-20/h6-9,11-13,21H,5,10,14-19H2,1-4H3/b11-7+/t21-,26+/m0/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoropyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoropyrrolidine-1,2-dicarboxylate has a molecular weight of 493.57 g/mol, XLogP of 4.36, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoropyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 163226065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).