methyl 2-[iodo-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C9H16INO4 — CID 18520232

IUPACmethyl 2-[iodo-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCOC(=O)C(C)N(I)C(=O)OC(C)(C)C
InChIInChI=1S/C9H16INO4/c1-6(7(12)14-5)11(10)8(13)15-9(2,3)4/h6H,1-5H3
InChIKeyXHELTNAGGIPNAF-UHFFFAOYSA-N
MW329.13 g/mol
LogP2.13
Rot. Bonds2

About methyl 2-[iodo-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

methyl 2-[iodo-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 18520232) has the molecular formula C9H16INO4 and a molecular weight of 329.13 g/mol. Its IUPAC name is methyl 2-[iodo-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[iodo-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID18520232
Molecular FormulaC9H16INO4
Molecular Weight329.13 g/mol
Exact Mass329.01
IUPAC Namemethyl 2-[iodo-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCOC(=O)C(C)N(I)C(=O)OC(C)(C)C
InChIInChI=1S/C9H16INO4/c1-6(7(12)14-5)11(10)8(13)15-9(2,3)4/h6H,1-5H3
InChIKeyXHELTNAGGIPNAF-UHFFFAOYSA-N
XLogP2.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.13
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[iodo-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of methyl 2-[iodo-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 18520232) is methyl 2-[iodo-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for methyl 2-[iodo-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for methyl 2-[iodo-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is COC(=O)C(C)N(I)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[iodo-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is XHELTNAGGIPNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16INO4/c1-6(7(12)14-5)11(10)8(13)15-9(2,3)4/h6H,1-5H3.
What are the key properties of methyl 2-[iodo-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
methyl 2-[iodo-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 329.13 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[iodo-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 18520232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).