tert-butyl N-(2-methyl-1-oxobut-3-en-2-yl)carbamate

C10H17NO3 — CID 71437506

IUPACtert-butyl N-(2-methyl-1-oxobut-3-en-2-yl)carbamate
SMILESC=CC(C)(C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO3/c1-6-10(5,7-12)11-8(13)14-9(2,3)4/h6-7H,1H2,2-5H3,(H,11,13)
InChIKeyGTGVANQKARGMPY-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.65
Rot. Bonds3

About tert-butyl N-(2-methyl-1-oxobut-3-en-2-yl)carbamate

tert-butyl N-(2-methyl-1-oxobut-3-en-2-yl)carbamate (PubChem CID 71437506) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is tert-butyl N-(2-methyl-1-oxobut-3-en-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-methyl-1-oxobut-3-en-2-yl)carbamate
PubChem CID71437506
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Nametert-butyl N-(2-methyl-1-oxobut-3-en-2-yl)carbamate
SMILESC=CC(C)(C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO3/c1-6-10(5,7-12)11-8(13)14-9(2,3)4/h6-7H,1H2,2-5H3,(H,11,13)
InChIKeyGTGVANQKARGMPY-UHFFFAOYSA-N
XLogP1.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-(1-amino-2-methylpropan-2-yl)carbamate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-methyl-1-oxobut-3-en-2-yl)carbamate?
The IUPAC name of tert-butyl N-(2-methyl-1-oxobut-3-en-2-yl)carbamate (CID 71437506) is tert-butyl N-(2-methyl-1-oxobut-3-en-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2-methyl-1-oxobut-3-en-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(2-methyl-1-oxobut-3-en-2-yl)carbamate is C=CC(C)(C=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-methyl-1-oxobut-3-en-2-yl)carbamate?
The InChIKey is GTGVANQKARGMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-6-10(5,7-12)11-8(13)14-9(2,3)4/h6-7H,1H2,2-5H3,(H,11,13).
What are the key properties of tert-butyl N-(2-methyl-1-oxobut-3-en-2-yl)carbamate?
tert-butyl N-(2-methyl-1-oxobut-3-en-2-yl)carbamate has a molecular weight of 199.25 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-methyl-1-oxobut-3-en-2-yl)carbamate is sourced from PubChem (CID 71437506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).