1-O-(9H-fluoren-9-ylmethyl) 3-O-prop-2-enyl 2-amino-2-(iodomethyl)propanedioate

C21H20INO4 — CID 175014630

IUPAC1-O-(9H-fluoren-9-ylmethyl) 3-O-prop-2-enyl 2-amino-2-(iodomethyl)propanedioate
SMILESC=CCOC(=O)C(N)(CI)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H20INO4/c1-2-11-26-19(24)21(23,13-22)20(25)27-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h2-10,18H,1,11-13,23H2
InChIKeyIJMYUFLBMXZDFB-UHFFFAOYSA-N
MW477.30 g/mol
LogP3.20
Rot. Bonds7

About 1-O-(9H-fluoren-9-ylmethyl) 3-O-prop-2-enyl 2-amino-2-(iodomethyl)propanedioate

1-O-(9H-fluoren-9-ylmethyl) 3-O-prop-2-enyl 2-amino-2-(iodomethyl)propanedioate (PubChem CID 175014630) has the molecular formula C21H20INO4 and a molecular weight of 477.30 g/mol. Its IUPAC name is 1-O-(9H-fluoren-9-ylmethyl) 3-O-prop-2-enyl 2-amino-2-(iodomethyl)propanedioate.

Molecular Properties

Compound Name1-O-(9H-fluoren-9-ylmethyl) 3-O-prop-2-enyl 2-amino-2-(iodomethyl)propanedioate
PubChem CID175014630
Molecular FormulaC21H20INO4
Molecular Weight477.30 g/mol
Exact Mass477.04
IUPAC Name1-O-(9H-fluoren-9-ylmethyl) 3-O-prop-2-enyl 2-amino-2-(iodomethyl)propanedioate
SMILESC=CCOC(=O)C(N)(CI)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H20INO4/c1-2-11-26-19(24)21(23,13-22)20(25)27-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h2-10,18H,1,11-13,23H2
InChIKeyIJMYUFLBMXZDFB-UHFFFAOYSA-N
XLogP3.20
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.30
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl 2-amino-2-methylpropanoate
CID 59446298
3-amino-4-(9H-fluoren-9-ylmethoxy)-4-oxo-3-phenylbutanoic acid
CID 53394998
1-O-(9H-fluoren-9-ylmethyl) 2-O-prop-2-enyl 3-hydroxypyrrolidine-1,2-dicarboxylate
CID 69050064
(2S)-2-(aminomethyl)-3-(9H-fluoren-9-ylmethoxy)-2-hydroxy-3-oxopropanoic acid
CID 178186306
(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxo-5-prop-2-enoxypentanoic acid
CID 59669497
9H-fluoren-9-ylmethyl 2-hydroxyacetate;molecular iodine
CID 90763939
prop-2-enyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetate
CID 164550281
prop-2-enyl (E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoate
CID 101348443
2-amino-4-ethylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 56923935
9H-fluoren-9-ylmethyl 2-but-2-enyl-2-methylhex-4-enoate
CID 161425763
4-(9H-fluoren-9-ylmethoxycarbonyloxy)but-2-enyl 9H-fluoren-9-ylmethyl carbonate
CID 6612799
benzyl 2-methylpropanoate;tert-butyl 2,2-dimethylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;3-methylbutan-2-one;prop-2-enyl 2,2-dimethylpropanoate
CID 158425527

Frequently Asked Questions

What is the IUPAC name of 1-O-(9H-fluoren-9-ylmethyl) 3-O-prop-2-enyl 2-amino-2-(iodomethyl)propanedioate?
The IUPAC name of 1-O-(9H-fluoren-9-ylmethyl) 3-O-prop-2-enyl 2-amino-2-(iodomethyl)propanedioate (CID 175014630) is 1-O-(9H-fluoren-9-ylmethyl) 3-O-prop-2-enyl 2-amino-2-(iodomethyl)propanedioate.
What is the SMILES notation for 1-O-(9H-fluoren-9-ylmethyl) 3-O-prop-2-enyl 2-amino-2-(iodomethyl)propanedioate?
The canonical SMILES for 1-O-(9H-fluoren-9-ylmethyl) 3-O-prop-2-enyl 2-amino-2-(iodomethyl)propanedioate is C=CCOC(=O)C(N)(CI)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 1-O-(9H-fluoren-9-ylmethyl) 3-O-prop-2-enyl 2-amino-2-(iodomethyl)propanedioate?
The InChIKey is IJMYUFLBMXZDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20INO4/c1-2-11-26-19(24)21(23,13-22)20(25)27-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h2-10,18H,1,11-13,23H2.
What are the key properties of 1-O-(9H-fluoren-9-ylmethyl) 3-O-prop-2-enyl 2-amino-2-(iodomethyl)propanedioate?
1-O-(9H-fluoren-9-ylmethyl) 3-O-prop-2-enyl 2-amino-2-(iodomethyl)propanedioate has a molecular weight of 477.30 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(9H-fluoren-9-ylmethyl) 3-O-prop-2-enyl 2-amino-2-(iodomethyl)propanedioate is sourced from PubChem (CID 175014630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).