2-O-[[3,5-di(docosoxy)phenyl]methyl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate

C71H113NO6 — CID 156649313

IUPAC2-O-[[3,5-di(docosoxy)phenyl]methyl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCCCCCOc1cc(COC(=O)[C@@H]2CCCN2C(=O)OCC2c3ccccc3-c3ccccc32)cc(OCCCCCCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C71H113NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-45-54-75-62-56-61(57-63(58-62)76-55-46-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)59-77-70(73)69-52-47-53-72(69)71(74)78-60-68-66-50-43-41-48-64(66)65-49-42-44-51-67(65)68/h41-44,48-51,56-58,68-69H,3-40,45-47,52-55,59-60H2,1-2H3/t69-/m0/s1
InChIKeyKLJNUYBBJJOFFN-FTTSIFSKSA-N
MW1076.69 g/mol
LogP21.54
Rot. Bonds49

About 2-O-[[3,5-di(docosoxy)phenyl]methyl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate

2-O-[[3,5-di(docosoxy)phenyl]methyl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 156649313) has the molecular formula C71H113NO6 and a molecular weight of 1076.69 g/mol. Its IUPAC name is 2-O-[[3,5-di(docosoxy)phenyl]methyl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[[3,5-di(docosoxy)phenyl]methyl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID156649313
Molecular FormulaC71H113NO6
Molecular Weight1076.69 g/mol
Exact Mass1075.86
IUPAC Name2-O-[[3,5-di(docosoxy)phenyl]methyl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCCCCCOc1cc(COC(=O)[C@@H]2CCCN2C(=O)OCC2c3ccccc3-c3ccccc32)cc(OCCCCCCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C71H113NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-45-54-75-62-56-61(57-63(58-62)76-55-46-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)59-77-70(73)69-52-47-53-72(69)71(74)78-60-68-66-50-43-41-48-64(66)65-49-42-44-51-67(65)68/h41-44,48-51,56-58,68-69H,3-40,45-47,52-55,59-60H2,1-2H3/t69-/m0/s1
InChIKeyKLJNUYBBJJOFFN-FTTSIFSKSA-N
XLogP21.54
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds49
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001076.69
LogP ≤ 521.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxymethyl]benzoic acid
CID 10254180
[3,5-di(docosoxy)phenyl]methyl (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylate
CID 71527048
(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)azepane-2-carboxylic acid
CID 96567444
1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91699700
1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate
CID 6424636
(2S)-1-[(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 96531841
heptyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 91695529
pentyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 91695537
1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate
CID 91728540
2-O-octyl 1-O-propyl piperidine-1,2-dicarboxylate
CID 91725615
1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 16663740
heptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 91716545

Frequently Asked Questions

What is the IUPAC name of 2-O-[[3,5-di(docosoxy)phenyl]methyl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-[[3,5-di(docosoxy)phenyl]methyl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate (CID 156649313) is 2-O-[[3,5-di(docosoxy)phenyl]methyl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[[3,5-di(docosoxy)phenyl]methyl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-[[3,5-di(docosoxy)phenyl]methyl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate is CCCCCCCCCCCCCCCCCCCCCCOc1cc(COC(=O)[C@@H]2CCCN2C(=O)OCC2c3ccccc3-c3ccccc32)cc(OCCCCCCCCCCCCCCCCCCCCCC)c1.
What is the InChIKey of 2-O-[[3,5-di(docosoxy)phenyl]methyl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is KLJNUYBBJJOFFN-FTTSIFSKSA-N. The full InChI is InChI=1S/C71H113NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-45-54-75-62-56-61(57-63(58-62)76-55-46-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)59-77-70(73)69-52-47-53-72(69)71(74)78-60-68-66-50-43-41-48-64(66)65-49-42-44-51-67(65)68/h41-44,48-51,56-58,68-69H,3-40,45-47,52-55,59-60H2,1-2H3/t69-/m0/s1.
What are the key properties of 2-O-[[3,5-di(docosoxy)phenyl]methyl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate?
2-O-[[3,5-di(docosoxy)phenyl]methyl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 1076.69 g/mol, XLogP of 21.54, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[[3,5-di(docosoxy)phenyl]methyl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 156649313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).