1-O-(9H-fluoren-9-ylmethyl) 2-O-prop-2-enyl (2S,4R)-4-[6-(cyclodecyloxymethyl)oxan-2-yl]oxypyrrolidine-1,2-dicarboxylate

C39H51NO7 — CID 137490702

IUPAC1-O-(9H-fluoren-9-ylmethyl) 2-O-prop-2-enyl (2S,4R)-4-[6-(cyclodecyloxymethyl)oxan-2-yl]oxypyrrolidine-1,2-dicarboxylate
SMILESC=CCOC(=O)[C@@H]1C[C@@H](OC2CCCC(COC3CCCCCCCCC3)O2)CN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C39H51NO7/c1-2-23-43-38(41)36-24-30(47-37-22-14-17-29(46-37)26-44-28-15-8-6-4-3-5-7-9-16-28)25-40(36)39(42)45-27-35-33-20-12-10-18-31(33)32-19-11-13-21-34(32)35/h2,10-13,18-21,28-30,35-37H,1,3-9,14-17,22-27H2/t29?,30-,36+,37?/m1/s1
InChIKeyXYYCTPXRFBVFQA-HNZICXDPSA-N
MW645.84 g/mol
LogP7.93
Rot. Bonds10

About 1-O-(9H-fluoren-9-ylmethyl) 2-O-prop-2-enyl (2S,4R)-4-[6-(cyclodecyloxymethyl)oxan-2-yl]oxypyrrolidine-1,2-dicarboxylate

1-O-(9H-fluoren-9-ylmethyl) 2-O-prop-2-enyl (2S,4R)-4-[6-(cyclodecyloxymethyl)oxan-2-yl]oxypyrrolidine-1,2-dicarboxylate (PubChem CID 137490702) has the molecular formula C39H51NO7 and a molecular weight of 645.84 g/mol. Its IUPAC name is 1-O-(9H-fluoren-9-ylmethyl) 2-O-prop-2-enyl (2S,4R)-4-[6-(cyclodecyloxymethyl)oxan-2-yl]oxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(9H-fluoren-9-ylmethyl) 2-O-prop-2-enyl (2S,4R)-4-[6-(cyclodecyloxymethyl)oxan-2-yl]oxypyrrolidine-1,2-dicarboxylate
PubChem CID137490702
Molecular FormulaC39H51NO7
Molecular Weight645.84 g/mol
Exact Mass645.37
IUPAC Name1-O-(9H-fluoren-9-ylmethyl) 2-O-prop-2-enyl (2S,4R)-4-[6-(cyclodecyloxymethyl)oxan-2-yl]oxypyrrolidine-1,2-dicarboxylate
SMILESC=CCOC(=O)[C@@H]1C[C@@H](OC2CCCC(COC3CCCCCCCCC3)O2)CN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C39H51NO7/c1-2-23-43-38(41)36-24-30(47-37-22-14-17-29(46-37)26-44-28-15-8-6-4-3-5-7-9-16-28)25-40(36)39(42)45-27-35-33-20-12-10-18-31(33)32-19-11-13-21-34(32)35/h2,10-13,18-21,28-30,35-37H,1,3-9,14-17,22-27H2/t29?,30-,36+,37?/m1/s1
InChIKeyXYYCTPXRFBVFQA-HNZICXDPSA-N
XLogP7.93
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.84
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-cyclobutyloxy-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 171576184
(2S)-4-cyclopentyloxy-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 177259586
1-O-(9H-fluoren-9-ylmethyl) 2-O-prop-2-enyl (2S,4R)-4-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrrolidine-1,2-dicarboxylate
CID 101409326
1-O-(9H-fluoren-9-ylmethyl) 2-O-prop-2-enyl 3-hydroxypyrrolidine-1,2-dicarboxylate
CID 69050064
1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1,2-dicarboxylate
CID 153296870
1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S,4R)-4-carbonochloridoyloxypyrrolidine-1,2-dicarboxylate
CID 10906114
(2S)-4-aminooxy-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 167431338
(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate
CID 6957980
1-O-(9H-fluoren-9-ylmethyl) 2-O-[[4-[(4-methylphenyl)methoxy]phenyl]methyl] (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1,2-dicarboxylate
CID 51341772
1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-aziridine-1,2-dicarboxylate
CID 146517519
(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylic acid
CID 134224493
(2S,3S)-3-cyclopentyloxy-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 155290191

Frequently Asked Questions

What is the IUPAC name of 1-O-(9H-fluoren-9-ylmethyl) 2-O-prop-2-enyl (2S,4R)-4-[6-(cyclodecyloxymethyl)oxan-2-yl]oxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-(9H-fluoren-9-ylmethyl) 2-O-prop-2-enyl (2S,4R)-4-[6-(cyclodecyloxymethyl)oxan-2-yl]oxypyrrolidine-1,2-dicarboxylate (CID 137490702) is 1-O-(9H-fluoren-9-ylmethyl) 2-O-prop-2-enyl (2S,4R)-4-[6-(cyclodecyloxymethyl)oxan-2-yl]oxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(9H-fluoren-9-ylmethyl) 2-O-prop-2-enyl (2S,4R)-4-[6-(cyclodecyloxymethyl)oxan-2-yl]oxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-(9H-fluoren-9-ylmethyl) 2-O-prop-2-enyl (2S,4R)-4-[6-(cyclodecyloxymethyl)oxan-2-yl]oxypyrrolidine-1,2-dicarboxylate is C=CCOC(=O)[C@@H]1C[C@@H](OC2CCCC(COC3CCCCCCCCC3)O2)CN1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 1-O-(9H-fluoren-9-ylmethyl) 2-O-prop-2-enyl (2S,4R)-4-[6-(cyclodecyloxymethyl)oxan-2-yl]oxypyrrolidine-1,2-dicarboxylate?
The InChIKey is XYYCTPXRFBVFQA-HNZICXDPSA-N. The full InChI is InChI=1S/C39H51NO7/c1-2-23-43-38(41)36-24-30(47-37-22-14-17-29(46-37)26-44-28-15-8-6-4-3-5-7-9-16-28)25-40(36)39(42)45-27-35-33-20-12-10-18-31(33)32-19-11-13-21-34(32)35/h2,10-13,18-21,28-30,35-37H,1,3-9,14-17,22-27H2/t29?,30-,36+,37?/m1/s1.
What are the key properties of 1-O-(9H-fluoren-9-ylmethyl) 2-O-prop-2-enyl (2S,4R)-4-[6-(cyclodecyloxymethyl)oxan-2-yl]oxypyrrolidine-1,2-dicarboxylate?
1-O-(9H-fluoren-9-ylmethyl) 2-O-prop-2-enyl (2S,4R)-4-[6-(cyclodecyloxymethyl)oxan-2-yl]oxypyrrolidine-1,2-dicarboxylate has a molecular weight of 645.84 g/mol, XLogP of 7.93, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(9H-fluoren-9-ylmethyl) 2-O-prop-2-enyl (2S,4R)-4-[6-(cyclodecyloxymethyl)oxan-2-yl]oxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 137490702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).