methyl 4-(iodoamino)-4-oxobutanoate

C5H8INO3 — CID 131969933

IUPACmethyl 4-(iodoamino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NI
InChIInChI=1S/C5H8INO3/c1-10-5(9)3-2-4(8)7-6/h2-3H2,1H3,(H,7,8)
InChIKeyKOVBSMUETQPPGL-UHFFFAOYSA-N
MW257.03 g/mol
LogP0.41
Rot. Bonds3

About methyl 4-(iodoamino)-4-oxobutanoate

methyl 4-(iodoamino)-4-oxobutanoate (PubChem CID 131969933) has the molecular formula C5H8INO3 and a molecular weight of 257.03 g/mol. Its IUPAC name is methyl 4-(iodoamino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(iodoamino)-4-oxobutanoate
PubChem CID131969933
Molecular FormulaC5H8INO3
Molecular Weight257.03 g/mol
Exact Mass256.95
IUPAC Namemethyl 4-(iodoamino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NI
InChIInChI=1S/C5H8INO3/c1-10-5(9)3-2-4(8)7-6/h2-3H2,1H3,(H,7,8)
InChIKeyKOVBSMUETQPPGL-UHFFFAOYSA-N
XLogP0.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.03
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methylmethanamine;bis(methyl 4-(methylamino)-4-oxobutanoate)
CID 90688519
iodomethane;4-methoxy-4-oxobutanoic acid
CID 87985757
methyl 4-[(4-methoxy-4-oxobutyl)amino]-4-oxobutanoate
CID 108808749
methanol;4-methoxy-4-oxobutanoic acid
CID 91072132
methyl 3-(3-methoxy-3-oxopropyl)germylpropanoate
CID 173417413
4-methoxy-4-oxobutanoate
CID 6930703
methyl 4-oxopentanoate;propan-2-one
CID 102601184
methane;methyl 4-oxopentanoate
CID 157451764
methyl 3-[(3-methoxy-3-oxopropyl)-methylarsanyl]propanoate
CID 13124175
methyl 3-[[4-(methylamino)-4-oxobutanoyl]amino]propanoate
CID 170452403
methyl 3-(carboniodidoylamino)propanoate
CID 129042204
dimethyl pentanedioate;hydrochloride
CID 175168861

Frequently Asked Questions

What is the IUPAC name of methyl 4-(iodoamino)-4-oxobutanoate?
The IUPAC name of methyl 4-(iodoamino)-4-oxobutanoate (CID 131969933) is methyl 4-(iodoamino)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(iodoamino)-4-oxobutanoate?
The canonical SMILES for methyl 4-(iodoamino)-4-oxobutanoate is COC(=O)CCC(=O)NI.
What is the InChIKey of methyl 4-(iodoamino)-4-oxobutanoate?
The InChIKey is KOVBSMUETQPPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8INO3/c1-10-5(9)3-2-4(8)7-6/h2-3H2,1H3,(H,7,8).
What are the key properties of methyl 4-(iodoamino)-4-oxobutanoate?
methyl 4-(iodoamino)-4-oxobutanoate has a molecular weight of 257.03 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(iodoamino)-4-oxobutanoate is sourced from PubChem (CID 131969933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).