ethyl N-[1-aminooxy-7-(ethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate;iodomethane

C14H28IN3O6 — CID 163834856

IUPACethyl N-[1-aminooxy-7-(ethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate;iodomethane
SMILESCCOC(=O)NCCCCC(NC(=O)OCC)C(=O)CON.CI
InChIInChI=1S/C13H25N3O6.CH3I/c1-3-20-12(18)15-8-6-5-7-10(11(17)9-22-14)16-13(19)21-4-2;1-2/h10H,3-9,14H2,1-2H3,(H,15,18)(H,16,19);1H3
InChIKeyOGWLUWLONUUUGP-UHFFFAOYSA-N
MW461.30 g/mol
LogP1.53
Rot. Bonds11

About ethyl N-[1-aminooxy-7-(ethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate;iodomethane

ethyl N-[1-aminooxy-7-(ethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate;iodomethane (PubChem CID 163834856) has the molecular formula C14H28IN3O6 and a molecular weight of 461.30 g/mol. Its IUPAC name is ethyl N-[1-aminooxy-7-(ethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate;iodomethane.

Molecular Properties

Compound Nameethyl N-[1-aminooxy-7-(ethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate;iodomethane
PubChem CID163834856
Molecular FormulaC14H28IN3O6
Molecular Weight461.30 g/mol
Exact Mass461.10
IUPAC Nameethyl N-[1-aminooxy-7-(ethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate;iodomethane
SMILESCCOC(=O)NCCCCC(NC(=O)OCC)C(=O)CON.CI
InChIInChI=1S/C13H25N3O6.CH3I/c1-3-20-12(18)15-8-6-5-7-10(11(17)9-22-14)16-13(19)21-4-2;1-2/h10H,3-9,14H2,1-2H3,(H,15,18)(H,16,19);1H3
InChIKeyOGWLUWLONUUUGP-UHFFFAOYSA-N
XLogP1.53
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.30
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-aminooxy-7-(ethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate;iodomethane?
The IUPAC name of ethyl N-[1-aminooxy-7-(ethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate;iodomethane (CID 163834856) is ethyl N-[1-aminooxy-7-(ethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate;iodomethane.
What is the SMILES notation for ethyl N-[1-aminooxy-7-(ethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate;iodomethane?
The canonical SMILES for ethyl N-[1-aminooxy-7-(ethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate;iodomethane is CCOC(=O)NCCCCC(NC(=O)OCC)C(=O)CON.CI.
What is the InChIKey of ethyl N-[1-aminooxy-7-(ethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate;iodomethane?
The InChIKey is OGWLUWLONUUUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O6.CH3I/c1-3-20-12(18)15-8-6-5-7-10(11(17)9-22-14)16-13(19)21-4-2;1-2/h10H,3-9,14H2,1-2H3,(H,15,18)(H,16,19);1H3.
What are the key properties of ethyl N-[1-aminooxy-7-(ethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate;iodomethane?
ethyl N-[1-aminooxy-7-(ethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate;iodomethane has a molecular weight of 461.30 g/mol, XLogP of 1.53, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-aminooxy-7-(ethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate;iodomethane is sourced from PubChem (CID 163834856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).