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

C10H17NO4 — CID 59460326

IUPACtert-butyl N-(2-methyl-1,3-dioxobutan-2-yl)carbamate
SMILESCC(=O)C(C)(C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO4/c1-7(13)10(5,6-12)11-8(14)15-9(2,3)4/h6H,1-5H3,(H,11,14)
InChIKeyRUILJDQVEGDSEC-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.06
Rot. Bonds3

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

tert-butyl N-(2-methyl-1,3-dioxobutan-2-yl)carbamate (PubChem CID 59460326) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is tert-butyl N-(2-methyl-1,3-dioxobutan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-methyl-1,3-dioxobutan-2-yl)carbamate
PubChem CID59460326
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Nametert-butyl N-(2-methyl-1,3-dioxobutan-2-yl)carbamate
SMILESCC(=O)C(C)(C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO4/c1-7(13)10(5,6-12)11-8(14)15-9(2,3)4/h6H,1-5H3,(H,11,14)
InChIKeyRUILJDQVEGDSEC-UHFFFAOYSA-N
XLogP1.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[(Z,3S)-6-isocyano-3-methyl-2-oxohex-4-en-3-yl]carbamate
CID 59898094
dimethyl 2-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 142256779
tert-butyl N-(2-methyl-1-oxobut-3-en-2-yl)carbamate
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tert-butyl N-(2-cyclopropyl-1-oxopropan-2-yl)carbamate
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methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15853247
tert-butyl N-(2-methyl-4-oxobutan-2-yl)carbamate
CID 11788901
tert-butyl N-(2,4-dimethyl-1-oxopentan-2-yl)carbamate
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tert-butyl N-[(2S)-2-methyl-1-oxohexan-2-yl]carbamate
CID 122599124
methyl (E,2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-trimethylstannylbut-3-enoate
CID 24749511
tert-butyl N-(1-hydroxy-2,4-dimethylpent-3-en-2-yl)carbamate
CID 166473368
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7004985

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-methyl-1,3-dioxobutan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(2-methyl-1,3-dioxobutan-2-yl)carbamate (CID 59460326) is tert-butyl N-(2-methyl-1,3-dioxobutan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2-methyl-1,3-dioxobutan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(2-methyl-1,3-dioxobutan-2-yl)carbamate is CC(=O)C(C)(C=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-methyl-1,3-dioxobutan-2-yl)carbamate?
The InChIKey is RUILJDQVEGDSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-7(13)10(5,6-12)11-8(14)15-9(2,3)4/h6H,1-5H3,(H,11,14).
What are the key properties of tert-butyl N-(2-methyl-1,3-dioxobutan-2-yl)carbamate?
tert-butyl N-(2-methyl-1,3-dioxobutan-2-yl)carbamate has a molecular weight of 215.25 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-methyl-1,3-dioxobutan-2-yl)carbamate is sourced from PubChem (CID 59460326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).