methyl 2-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C13H16INO4 — CID 121396611

IUPACmethyl 2-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1I
InChIInChI=1S/C13H16INO4/c1-13(2,3)19-12(17)15-8-5-6-9(10(14)7-8)11(16)18-4/h5-7H,1-4H3,(H,15,17)
InChIKeyKEPXVTHJSQYULQ-UHFFFAOYSA-N
MW377.18 g/mol
LogP3.42
Rot. Bonds2

About methyl 2-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

methyl 2-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 121396611) has the molecular formula C13H16INO4 and a molecular weight of 377.18 g/mol. Its IUPAC name is methyl 2-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID121396611
Molecular FormulaC13H16INO4
Molecular Weight377.18 g/mol
Exact Mass377.01
IUPAC Namemethyl 2-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1I
InChIInChI=1S/C13H16INO4/c1-13(2,3)19-12(17)15-8-5-6-9(10(14)7-8)11(16)18-4/h5-7H,1-4H3,(H,15,17)
InChIKeyKEPXVTHJSQYULQ-UHFFFAOYSA-N
XLogP3.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.18
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-ethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 166872941
tert-butyl N-(4-amino-3,5-diiodophenyl)carbamate
CID 15273422
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carboxylate
CID 172528833
CID 164562081
CID 164562081
methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 65142670
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
tert-butyl N-(3-acetyl-4-hydroxyphenyl)carbamate
CID 18782933
2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 10377562
tert-butyl N-[2-fluoro-5-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamate
CID 55967533
(2,4,6-triiodophenyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 146365900
chloromethyl 2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 165440698
tert-butyl N-(3-chloro-4-iodophenyl)carbamate;3-chloro-4-iodoaniline
CID 162105379

Frequently Asked Questions

What is the IUPAC name of methyl 2-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of methyl 2-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 121396611) is methyl 2-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for methyl 2-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for methyl 2-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is COC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1I.
What is the InChIKey of methyl 2-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is KEPXVTHJSQYULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO4/c1-13(2,3)19-12(17)15-8-5-6-9(10(14)7-8)11(16)18-4/h5-7H,1-4H3,(H,15,17).
What are the key properties of methyl 2-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
methyl 2-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 377.18 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 121396611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).