ditert-butyl 2-phenyliodanuidylpropanedioate

C17H24IO4- — CID 102037853

IUPACditert-butyl 2-phenyliodanuidylpropanedioate
SMILESCC(C)(C)OC(=O)C([I-]c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24IO4/c1-16(2,3)21-14(19)13(15(20)22-17(4,5)6)18-12-10-8-7-9-11-12/h7-11,13H,1-6H3/q-1
InChIKeyMJHMFIJRAGIZQU-UHFFFAOYSA-N
MW419.28 g/mol
LogP-0.00
Rot. Bonds4

About ditert-butyl 2-phenyliodanuidylpropanedioate

ditert-butyl 2-phenyliodanuidylpropanedioate (PubChem CID 102037853) has the molecular formula C17H24IO4- and a molecular weight of 419.28 g/mol. Its IUPAC name is ditert-butyl 2-phenyliodanuidylpropanedioate.

Molecular Properties

Compound Nameditert-butyl 2-phenyliodanuidylpropanedioate
PubChem CID102037853
Molecular FormulaC17H24IO4-
Molecular Weight419.28 g/mol
Exact Mass419.07
IUPAC Nameditert-butyl 2-phenyliodanuidylpropanedioate
SMILESCC(C)(C)OC(=O)C([I-]c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24IO4/c1-16(2,3)21-14(19)13(15(20)22-17(4,5)6)18-12-10-8-7-9-11-12/h7-11,13H,1-6H3/q-1
InChIKeyMJHMFIJRAGIZQU-UHFFFAOYSA-N
XLogP-0.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-(N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 42609009
tert-butyl (2S)-2-amino-3-phenoxypropanoate
CID 163342114
tert-butyl 2-(dimethylamino)-3-hydroxy-3-phenylpropanoate
CID 24977280
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985
tert-butyl 3-chloro-3-oxo-2-phenylpropanoate
CID 20529658
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid
CID 174297435
tert-butyl 2-(4-methylphenyl)-2-phenylacetate
CID 142375777
2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 67299553
tert-butyl 2-benzhydryloxypropanoate
CID 19020212
(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid
CID 122198711
tert-butyl (2R)-2-benzamidopropanoate
CID 81004223
tert-butyl 2-benzoyl-3,3,3-trifluoropropanoate
CID 15001701

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-phenyliodanuidylpropanedioate?
The IUPAC name of ditert-butyl 2-phenyliodanuidylpropanedioate (CID 102037853) is ditert-butyl 2-phenyliodanuidylpropanedioate.
What is the SMILES notation for ditert-butyl 2-phenyliodanuidylpropanedioate?
The canonical SMILES for ditert-butyl 2-phenyliodanuidylpropanedioate is CC(C)(C)OC(=O)C([I-]c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-phenyliodanuidylpropanedioate?
The InChIKey is MJHMFIJRAGIZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24IO4/c1-16(2,3)21-14(19)13(15(20)22-17(4,5)6)18-12-10-8-7-9-11-12/h7-11,13H,1-6H3/q-1.
What are the key properties of ditert-butyl 2-phenyliodanuidylpropanedioate?
ditert-butyl 2-phenyliodanuidylpropanedioate has a molecular weight of 419.28 g/mol, XLogP of -0.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-phenyliodanuidylpropanedioate is sourced from PubChem (CID 102037853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).