tert-butyl N-methyl-N-[(E)-2-oxopent-3-enyl]carbamate

C11H19NO3 — CID 15307585

IUPACtert-butyl N-methyl-N-[(E)-2-oxopent-3-enyl]carbamate
SMILESC/C=C/C(=O)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO3/c1-6-7-9(13)8-12(5)10(14)15-11(2,3)4/h6-7H,8H2,1-5H3/b7-6+
InChIKeyZTHGJLKWTDATOY-VOTSOKGWSA-N
MW213.28 g/mol
LogP2.00
Rot. Bonds3

About tert-butyl N-methyl-N-[(E)-2-oxopent-3-enyl]carbamate

tert-butyl N-methyl-N-[(E)-2-oxopent-3-enyl]carbamate (PubChem CID 15307585) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(E)-2-oxopent-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(E)-2-oxopent-3-enyl]carbamate
PubChem CID15307585
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl N-methyl-N-[(E)-2-oxopent-3-enyl]carbamate
SMILESC/C=C/C(=O)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO3/c1-6-7-9(13)8-12(5)10(14)15-11(2,3)4/h6-7H,8H2,1-5H3/b7-6+
InChIKeyZTHGJLKWTDATOY-VOTSOKGWSA-N
XLogP2.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.00
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-[(E)-2-oxopent-3-enyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(E)-2-oxopent-3-enyl]carbamate (CID 15307585) is tert-butyl N-methyl-N-[(E)-2-oxopent-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(E)-2-oxopent-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(E)-2-oxopent-3-enyl]carbamate is C/C=C/C(=O)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[(E)-2-oxopent-3-enyl]carbamate?
The InChIKey is ZTHGJLKWTDATOY-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H19NO3/c1-6-7-9(13)8-12(5)10(14)15-11(2,3)4/h6-7H,8H2,1-5H3/b7-6+.
What are the key properties of tert-butyl N-methyl-N-[(E)-2-oxopent-3-enyl]carbamate?
tert-butyl N-methyl-N-[(E)-2-oxopent-3-enyl]carbamate has a molecular weight of 213.28 g/mol, XLogP of 2.00, 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-[(E)-2-oxopent-3-enyl]carbamate is sourced from PubChem (CID 15307585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).