1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl acetate

C11H19NO4 — CID 14887476

IUPAC1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl acetate
SMILESC=CC(CNC(=O)OC(C)(C)C)OC(C)=O
InChIInChI=1S/C11H19NO4/c1-6-9(15-8(2)13)7-12-10(14)16-11(3,4)5/h6,9H,1,7H2,2-5H3,(H,12,14)
InChIKeyYASQRXOQHMYGPN-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.63
Rot. Bonds4

About 1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl acetate

1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl acetate (PubChem CID 14887476) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl acetate.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl acetate
PubChem CID14887476
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl acetate
SMILESC=CC(CNC(=O)OC(C)(C)C)OC(C)=O
InChIInChI=1S/C11H19NO4/c1-6-9(15-8(2)13)7-12-10(14)16-11(3,4)5/h6,9H,1,7H2,2-5H3,(H,12,14)
InChIKeyYASQRXOQHMYGPN-UHFFFAOYSA-N
XLogP1.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl acetate?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl acetate (CID 14887476) is 1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl acetate.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl acetate?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl acetate is C=CC(CNC(=O)OC(C)(C)C)OC(C)=O.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl acetate?
The InChIKey is YASQRXOQHMYGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-6-9(15-8(2)13)7-12-10(14)16-11(3,4)5/h6,9H,1,7H2,2-5H3,(H,12,14).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl acetate?
1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl acetate has a molecular weight of 229.28 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl acetate is sourced from PubChem (CID 14887476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).