1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S,4R)-4-carbonochloridoyloxypyrrolidine-1,2-dicarboxylate

C22H20ClNO6 — CID 10906114

IUPAC1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S,4R)-4-carbonochloridoyloxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)Cl)CN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H20ClNO6/c1-28-20(25)19-10-13(30-21(23)26)11-24(19)22(27)29-12-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,13,18-19H,10-12H2,1H3/t13-,19+/m1/s1
InChIKeyWBTZAUBRGMDYCV-YJYMSZOUSA-N
MW429.86 g/mol
LogP3.93
Rot. Bonds4

About 1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S,4R)-4-carbonochloridoyloxypyrrolidine-1,2-dicarboxylate

1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S,4R)-4-carbonochloridoyloxypyrrolidine-1,2-dicarboxylate (PubChem CID 10906114) has the molecular formula C22H20ClNO6 and a molecular weight of 429.86 g/mol. Its IUPAC name is 1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S,4R)-4-carbonochloridoyloxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S,4R)-4-carbonochloridoyloxypyrrolidine-1,2-dicarboxylate
PubChem CID10906114
Molecular FormulaC22H20ClNO6
Molecular Weight429.86 g/mol
Exact Mass429.10
IUPAC Name1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S,4R)-4-carbonochloridoyloxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)Cl)CN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H20ClNO6/c1-28-20(25)19-10-13(30-21(23)26)11-24(19)22(27)29-12-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,13,18-19H,10-12H2,1H3/t13-,19+/m1/s1
InChIKeyWBTZAUBRGMDYCV-YJYMSZOUSA-N
XLogP3.93
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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)-aziridine-1,2-dicarboxylate
CID 146517519
(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-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-methoxycarbonylphenoxy)pyrrolidine-2-carboxylic acid
CID 171141691
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
9H-fluoren-9-ylmethyl (2S,4R)-2,4-dimethylpyrrolidine-1-carboxylate
CID 58682773
(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 11609991
(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 91026367
1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methoxypiperidine-2-carboxylic acid
CID 146080993
2-[(2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methoxypyrrolidin-2-yl]acetic acid
CID 155821603

Frequently Asked Questions

What is the IUPAC name of 1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S,4R)-4-carbonochloridoyloxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S,4R)-4-carbonochloridoyloxypyrrolidine-1,2-dicarboxylate (CID 10906114) is 1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S,4R)-4-carbonochloridoyloxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S,4R)-4-carbonochloridoyloxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S,4R)-4-carbonochloridoyloxypyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](OC(=O)Cl)CN1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S,4R)-4-carbonochloridoyloxypyrrolidine-1,2-dicarboxylate?
The InChIKey is WBTZAUBRGMDYCV-YJYMSZOUSA-N. The full InChI is InChI=1S/C22H20ClNO6/c1-28-20(25)19-10-13(30-21(23)26)11-24(19)22(27)29-12-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,13,18-19H,10-12H2,1H3/t13-,19+/m1/s1.
What are the key properties of 1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S,4R)-4-carbonochloridoyloxypyrrolidine-1,2-dicarboxylate?
1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S,4R)-4-carbonochloridoyloxypyrrolidine-1,2-dicarboxylate has a molecular weight of 429.86 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S,4R)-4-carbonochloridoyloxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10906114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).