tert-butyl 4-[4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoate

C19H26INO5 — CID 148605244

IUPACtert-butyl 4-[4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CCC(=O)c1ccc(I)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H26INO5/c1-18(2,3)25-16(23)10-9-15(22)13-8-7-12(20)11-14(13)21-17(24)26-19(4,5)6/h7-8,11H,9-10H2,1-6H3,(H,21,24)
InChIKeyNDGVMNLNMDFPJC-UHFFFAOYSA-N
MW475.32 g/mol
LogP4.94
Rot. Bonds5

About tert-butyl 4-[4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoate

tert-butyl 4-[4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoate (PubChem CID 148605244) has the molecular formula C19H26INO5 and a molecular weight of 475.32 g/mol. Its IUPAC name is tert-butyl 4-[4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoate
PubChem CID148605244
Molecular FormulaC19H26INO5
Molecular Weight475.32 g/mol
Exact Mass475.09
IUPAC Nametert-butyl 4-[4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CCC(=O)c1ccc(I)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H26INO5/c1-18(2,3)25-16(23)10-9-15(22)13-8-7-12(20)11-14(13)21-17(24)26-19(4,5)6/h7-8,11H,9-10H2,1-6H3,(H,21,24)
InChIKeyNDGVMNLNMDFPJC-UHFFFAOYSA-N
XLogP4.94
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.32
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-iodo-2-methylphenyl)carbamate
CID 23074904
tert-butyl N-[4-iodo-2-(methylcarbamoyl)phenyl]carbamate
CID 176806470
tert-butyl N-[4-iodo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamate
CID 134814577
tert-butyl (2S)-4-[5-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 118145538
tert-butyl N-(5-iodo-1H-indol-3-yl)carbamate
CID 156865208
tert-butyl N-(2-iodo-5-methylphenyl)carbamate
CID 121003345
methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 65142670
tert-butyl 4-oxo-4-phenylbutanoate
CID 11746573
ditert-butyl butanedioate;methyl 4-carbamoyl-2-iodobenzoate
CID 138705626
tert-butyl N-[4-(2-bromoacetyl)-2-chloro-3-fluorophenyl]carbamate
CID 164842730
tert-butyl 4-(4-tert-butylphenyl)-4-oxobutanoate
CID 172638936
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoate (CID 148605244) is tert-butyl 4-[4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoate is CC(C)(C)OC(=O)CCC(=O)c1ccc(I)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoate?
The InChIKey is NDGVMNLNMDFPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26INO5/c1-18(2,3)25-16(23)10-9-15(22)13-8-7-12(20)11-14(13)21-17(24)26-19(4,5)6/h7-8,11H,9-10H2,1-6H3,(H,21,24).
What are the key properties of tert-butyl 4-[4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoate?
tert-butyl 4-[4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoate has a molecular weight of 475.32 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoate is sourced from PubChem (CID 148605244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).