tert-butyl N-methyl-N-(4-methyl-2-oxopent-3-enyl)carbamate

C12H21NO3 — CID 15307586

IUPACtert-butyl N-methyl-N-(4-methyl-2-oxopent-3-enyl)carbamate
SMILESCC(C)=CC(=O)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-9(2)7-10(14)8-13(6)11(15)16-12(3,4)5/h7H,8H2,1-6H3
InChIKeyNBGOGUCKCJFIIN-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.39
Rot. Bonds3

About tert-butyl N-methyl-N-(4-methyl-2-oxopent-3-enyl)carbamate

tert-butyl N-methyl-N-(4-methyl-2-oxopent-3-enyl)carbamate (PubChem CID 15307586) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl N-methyl-N-(4-methyl-2-oxopent-3-enyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-(4-methyl-2-oxopent-3-enyl)carbamate
PubChem CID15307586
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl N-methyl-N-(4-methyl-2-oxopent-3-enyl)carbamate
SMILESCC(C)=CC(=O)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-9(2)7-10(14)8-13(6)11(15)16-12(3,4)5/h7H,8H2,1-6H3
InChIKeyNBGOGUCKCJFIIN-UHFFFAOYSA-N
XLogP2.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-(4-methyl-2-oxopent-3-enyl)carbamate?
The IUPAC name of tert-butyl N-methyl-N-(4-methyl-2-oxopent-3-enyl)carbamate (CID 15307586) is tert-butyl N-methyl-N-(4-methyl-2-oxopent-3-enyl)carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-(4-methyl-2-oxopent-3-enyl)carbamate?
The canonical SMILES for tert-butyl N-methyl-N-(4-methyl-2-oxopent-3-enyl)carbamate is CC(C)=CC(=O)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-(4-methyl-2-oxopent-3-enyl)carbamate?
The InChIKey is NBGOGUCKCJFIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-9(2)7-10(14)8-13(6)11(15)16-12(3,4)5/h7H,8H2,1-6H3.
What are the key properties of tert-butyl N-methyl-N-(4-methyl-2-oxopent-3-enyl)carbamate?
tert-butyl N-methyl-N-(4-methyl-2-oxopent-3-enyl)carbamate has a molecular weight of 227.30 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-(4-methyl-2-oxopent-3-enyl)carbamate is sourced from PubChem (CID 15307586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).