tert-butyl N-[2-(but-3-enylamino)-2-oxoethyl]carbamate

C11H20N2O3 — CID 86035349

IUPACtert-butyl N-[2-(but-3-enylamino)-2-oxoethyl]carbamate
SMILESC=CCCNC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C11H20N2O3/c1-5-6-7-12-9(14)8-13-10(15)16-11(2,3)4/h5H,1,6-8H2,2-4H3,(H,12,14)(H,13,15)
InChIKeyQYEJJFQXOBEEEM-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.20
Rot. Bonds5

About tert-butyl N-[2-(but-3-enylamino)-2-oxoethyl]carbamate

tert-butyl N-[2-(but-3-enylamino)-2-oxoethyl]carbamate (PubChem CID 86035349) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is tert-butyl N-[2-(but-3-enylamino)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(but-3-enylamino)-2-oxoethyl]carbamate
PubChem CID86035349
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Nametert-butyl N-[2-(but-3-enylamino)-2-oxoethyl]carbamate
SMILESC=CCCNC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C11H20N2O3/c1-5-6-7-12-9(14)8-13-10(15)16-11(2,3)4/h5H,1,6-8H2,2-4H3,(H,12,14)(H,13,15)
InChIKeyQYEJJFQXOBEEEM-UHFFFAOYSA-N
XLogP1.20
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(but-3-enylamino)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(but-3-enylamino)-2-oxoethyl]carbamate (CID 86035349) is tert-butyl N-[2-(but-3-enylamino)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(but-3-enylamino)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(but-3-enylamino)-2-oxoethyl]carbamate is C=CCCNC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(but-3-enylamino)-2-oxoethyl]carbamate?
The InChIKey is QYEJJFQXOBEEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-5-6-7-12-9(14)8-13-10(15)16-11(2,3)4/h5H,1,6-8H2,2-4H3,(H,12,14)(H,13,15).
What are the key properties of tert-butyl N-[2-(but-3-enylamino)-2-oxoethyl]carbamate?
tert-butyl N-[2-(but-3-enylamino)-2-oxoethyl]carbamate has a molecular weight of 228.29 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(but-3-enylamino)-2-oxoethyl]carbamate is sourced from PubChem (CID 86035349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).