2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoxy]but-3-enyl acetate

C15H25NO5 — CID 86717460

IUPAC2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoxy]but-3-enyl acetate
SMILESC=CC(COC(C)=O)OC[C@H](C=C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO5/c1-7-12(16-14(18)21-15(4,5)6)9-20-13(8-2)10-19-11(3)17/h7-8,12-13H,1-2,9-10H2,3-6H3,(H,16,18)/t12-,13?/m0/s1
InChIKeyPAMMCIMSLVGDFU-UEWDXFNNSA-N
MW299.37 g/mol
LogP2.20
Rot. Bonds8

About 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoxy]but-3-enyl acetate

2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoxy]but-3-enyl acetate (PubChem CID 86717460) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoxy]but-3-enyl acetate.

Molecular Properties

Compound Name2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoxy]but-3-enyl acetate
PubChem CID86717460
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Name2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoxy]but-3-enyl acetate
SMILESC=CC(COC(C)=O)OC[C@H](C=C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO5/c1-7-12(16-14(18)21-15(4,5)6)9-20-13(8-2)10-19-11(3)17/h7-8,12-13H,1-2,9-10H2,3-6H3,(H,16,18)/t12-,13?/m0/s1
InChIKeyPAMMCIMSLVGDFU-UEWDXFNNSA-N
XLogP2.20
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoxy]but-3-enyl acetate?
The IUPAC name of 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoxy]but-3-enyl acetate (CID 86717460) is 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoxy]but-3-enyl acetate.
What is the SMILES notation for 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoxy]but-3-enyl acetate?
The canonical SMILES for 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoxy]but-3-enyl acetate is C=CC(COC(C)=O)OC[C@H](C=C)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoxy]but-3-enyl acetate?
The InChIKey is PAMMCIMSLVGDFU-UEWDXFNNSA-N. The full InChI is InChI=1S/C15H25NO5/c1-7-12(16-14(18)21-15(4,5)6)9-20-13(8-2)10-19-11(3)17/h7-8,12-13H,1-2,9-10H2,3-6H3,(H,16,18)/t12-,13?/m0/s1.
What are the key properties of 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoxy]but-3-enyl acetate?
2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoxy]but-3-enyl acetate has a molecular weight of 299.37 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoxy]but-3-enyl acetate is sourced from PubChem (CID 86717460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).