tert-butyl N-(1-iodo-3,4-dioxobutan-2-yl)carbamate

C9H14INO4 — CID 155763657

IUPACtert-butyl N-(1-iodo-3,4-dioxobutan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CI)C(=O)C=O
InChIInChI=1S/C9H14INO4/c1-9(2,3)15-8(14)11-6(4-10)7(13)5-12/h5-6H,4H2,1-3H3,(H,11,14)
InChIKeyYLFYPQKCJBAWQB-UHFFFAOYSA-N
MW327.12 g/mol
LogP1.08
Rot. Bonds4

About tert-butyl N-(1-iodo-3,4-dioxobutan-2-yl)carbamate

tert-butyl N-(1-iodo-3,4-dioxobutan-2-yl)carbamate (PubChem CID 155763657) has the molecular formula C9H14INO4 and a molecular weight of 327.12 g/mol. Its IUPAC name is tert-butyl N-(1-iodo-3,4-dioxobutan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-iodo-3,4-dioxobutan-2-yl)carbamate
PubChem CID155763657
Molecular FormulaC9H14INO4
Molecular Weight327.12 g/mol
Exact Mass327.00
IUPAC Nametert-butyl N-(1-iodo-3,4-dioxobutan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CI)C(=O)C=O
InChIInChI=1S/C9H14INO4/c1-9(2,3)15-8(14)11-6(4-10)7(13)5-12/h5-6H,4H2,1-3H3,(H,11,14)
InChIKeyYLFYPQKCJBAWQB-UHFFFAOYSA-N
XLogP1.08
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.12
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3R)-5-methyl-1,2-dioxohexan-3-yl]carbamate
CID 10776618
prop-2-enyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11245189
tert-butyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 59077105
tert-butyl N-[(2S)-1-iodo-3-methylbutan-2-yl]carbamate
CID 11141505
methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14394149
(3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 118280254
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 91562993
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797
tert-butyl 3-formamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 167116055
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
tert-butyl N-(2-methoxypent-1-en-3-yl)carbamate
CID 177029791

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-iodo-3,4-dioxobutan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1-iodo-3,4-dioxobutan-2-yl)carbamate (CID 155763657) is tert-butyl N-(1-iodo-3,4-dioxobutan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-iodo-3,4-dioxobutan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-iodo-3,4-dioxobutan-2-yl)carbamate is CC(C)(C)OC(=O)NC(CI)C(=O)C=O.
What is the InChIKey of tert-butyl N-(1-iodo-3,4-dioxobutan-2-yl)carbamate?
The InChIKey is YLFYPQKCJBAWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14INO4/c1-9(2,3)15-8(14)11-6(4-10)7(13)5-12/h5-6H,4H2,1-3H3,(H,11,14).
What are the key properties of tert-butyl N-(1-iodo-3,4-dioxobutan-2-yl)carbamate?
tert-butyl N-(1-iodo-3,4-dioxobutan-2-yl)carbamate has a molecular weight of 327.12 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-iodo-3,4-dioxobutan-2-yl)carbamate is sourced from PubChem (CID 155763657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).