ditert-butyl butanedioate;methyl 4-carbamoyl-2-iodobenzoate

C21H30INO7 — CID 138705626

IUPACditert-butyl butanedioate;methyl 4-carbamoyl-2-iodobenzoate
SMILESCC(C)(C)OC(=O)CCC(=O)OC(C)(C)C.COC(=O)c1ccc(C(N)=O)cc1I
InChIInChI=1S/C12H22O4.C9H8INO3/c1-11(2,3)15-9(13)7-8-10(14)16-12(4,5)6;1-14-9(13)6-3-2-5(8(11)12)4-7(6)10/h7-8H2,1-6H3;2-4H,1H3,(H2,11,12)
InChIKeyWKXVHZDRIZFHLT-UHFFFAOYSA-N
MW535.38 g/mol
LogP3.63
Rot. Bonds5

About ditert-butyl butanedioate;methyl 4-carbamoyl-2-iodobenzoate

ditert-butyl butanedioate;methyl 4-carbamoyl-2-iodobenzoate (PubChem CID 138705626) has the molecular formula C21H30INO7 and a molecular weight of 535.38 g/mol. Its IUPAC name is ditert-butyl butanedioate;methyl 4-carbamoyl-2-iodobenzoate.

Molecular Properties

Compound Nameditert-butyl butanedioate;methyl 4-carbamoyl-2-iodobenzoate
PubChem CID138705626
Molecular FormulaC21H30INO7
Molecular Weight535.38 g/mol
Exact Mass535.11
IUPAC Nameditert-butyl butanedioate;methyl 4-carbamoyl-2-iodobenzoate
SMILESCC(C)(C)OC(=O)CCC(=O)OC(C)(C)C.COC(=O)c1ccc(C(N)=O)cc1I
InChIInChI=1S/C12H22O4.C9H8INO3/c1-11(2,3)15-9(13)7-8-10(14)16-12(4,5)6;1-14-9(13)6-3-2-5(8(11)12)4-7(6)10/h7-8H2,1-6H3;2-4H,1H3,(H2,11,12)
InChIKeyWKXVHZDRIZFHLT-UHFFFAOYSA-N
XLogP3.63
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 59163123
methyl 2-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 121396611
methyl 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 58128950
methyl 5-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]benzoate
CID 58542051
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
tert-butyl 4-[4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoate
CID 148605244
methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate
CID 158222033
methyl 3,5-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 66936173
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-octylbenzoate
CID 135375289
tert-butyl 4-(4-tert-butylphenyl)-4-oxobutanoate
CID 172638936
methyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfamoyl]benzoate
CID 21348248

Frequently Asked Questions

What is the IUPAC name of ditert-butyl butanedioate;methyl 4-carbamoyl-2-iodobenzoate?
The IUPAC name of ditert-butyl butanedioate;methyl 4-carbamoyl-2-iodobenzoate (CID 138705626) is ditert-butyl butanedioate;methyl 4-carbamoyl-2-iodobenzoate.
What is the SMILES notation for ditert-butyl butanedioate;methyl 4-carbamoyl-2-iodobenzoate?
The canonical SMILES for ditert-butyl butanedioate;methyl 4-carbamoyl-2-iodobenzoate is CC(C)(C)OC(=O)CCC(=O)OC(C)(C)C.COC(=O)c1ccc(C(N)=O)cc1I.
What is the InChIKey of ditert-butyl butanedioate;methyl 4-carbamoyl-2-iodobenzoate?
The InChIKey is WKXVHZDRIZFHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4.C9H8INO3/c1-11(2,3)15-9(13)7-8-10(14)16-12(4,5)6;1-14-9(13)6-3-2-5(8(11)12)4-7(6)10/h7-8H2,1-6H3;2-4H,1H3,(H2,11,12).
What are the key properties of ditert-butyl butanedioate;methyl 4-carbamoyl-2-iodobenzoate?
ditert-butyl butanedioate;methyl 4-carbamoyl-2-iodobenzoate has a molecular weight of 535.38 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl butanedioate;methyl 4-carbamoyl-2-iodobenzoate is sourced from PubChem (CID 138705626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).