4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(iodomethyl)butanedioate

C20H19IO4 — CID 158828897

IUPAC4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(iodomethyl)butanedioate
SMILESCOC(=O)[C@H](CI)CC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C20H19IO4/c1-24-20(23)13(11-21)10-19(22)25-12-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,13,18H,10-12H2,1H3/t13-/m0/s1
InChIKeyWPSORLKDMZXGDN-ZDUSSCGKSA-N
MW450.27 g/mol
LogP3.96
Rot. Bonds6

About 4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(iodomethyl)butanedioate

4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(iodomethyl)butanedioate (PubChem CID 158828897) has the molecular formula C20H19IO4 and a molecular weight of 450.27 g/mol. Its IUPAC name is 4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(iodomethyl)butanedioate.

Molecular Properties

Compound Name4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(iodomethyl)butanedioate
PubChem CID158828897
Molecular FormulaC20H19IO4
Molecular Weight450.27 g/mol
Exact Mass450.03
IUPAC Name4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(iodomethyl)butanedioate
SMILESCOC(=O)[C@H](CI)CC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C20H19IO4/c1-24-20(23)13(11-21)10-19(22)25-12-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,13,18H,10-12H2,1H3/t13-/m0/s1
InChIKeyWPSORLKDMZXGDN-ZDUSSCGKSA-N
XLogP3.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.27
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(sulfanylmethyl)butanedioate
CID 159838326
(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-4,4-dimethylpentanoic acid
CID 147470453
2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-4-methylpentanoic acid
CID 58273355
4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-(sulfanylmethyl)butanoic acid
CID 157199768
9H-fluoren-9-ylmethyl 2-(methoxyamino)acetate
CID 146329215
9H-fluoren-9-ylmethyl 2-bromoacetate
CID 86059891
9H-fluoren-9-ylmethyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 101460179
bis(9H-fluoren-9-ylmethyl) (2S)-2-aminobutanedioate
CID 11511488
9H-fluoren-9-ylmethyl 2-hydroxyacetate;molecular iodine
CID 90763939
2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pent-4-ynoic acid
CID 157181376
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-iodobutanoate
CID 91667085
5-(9H-fluoren-9-ylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 162054957

Frequently Asked Questions

What is the IUPAC name of 4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(iodomethyl)butanedioate?
The IUPAC name of 4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(iodomethyl)butanedioate (CID 158828897) is 4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(iodomethyl)butanedioate.
What is the SMILES notation for 4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(iodomethyl)butanedioate?
The canonical SMILES for 4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(iodomethyl)butanedioate is COC(=O)[C@H](CI)CC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(iodomethyl)butanedioate?
The InChIKey is WPSORLKDMZXGDN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19IO4/c1-24-20(23)13(11-21)10-19(22)25-12-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,13,18H,10-12H2,1H3/t13-/m0/s1.
What are the key properties of 4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(iodomethyl)butanedioate?
4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(iodomethyl)butanedioate has a molecular weight of 450.27 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(iodomethyl)butanedioate is sourced from PubChem (CID 158828897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).