2,2-difluorobut-3-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C12H19F2NO4 — CID 123543496

IUPAC2,2-difluorobut-3-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC=CC(F)(F)COC(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H19F2NO4/c1-6-12(13,14)7-18-9(16)8(2)15-10(17)19-11(3,4)5/h6,8H,1,7H2,2-5H3,(H,15,17)
InChIKeyBBXXPCPEGFOQRJ-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.26
Rot. Bonds5

About 2,2-difluorobut-3-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

2,2-difluorobut-3-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 123543496) has the molecular formula C12H19F2NO4 and a molecular weight of 279.28 g/mol. Its IUPAC name is 2,2-difluorobut-3-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name2,2-difluorobut-3-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID123543496
Molecular FormulaC12H19F2NO4
Molecular Weight279.28 g/mol
Exact Mass279.13
IUPAC Name2,2-difluorobut-3-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC=CC(F)(F)COC(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H19F2NO4/c1-6-12(13,14)7-18-9(16)8(2)15-10(17)19-11(3,4)5/h6,8H,1,7H2,2-5H3,(H,15,17)
InChIKeyBBXXPCPEGFOQRJ-UHFFFAOYSA-N
XLogP2.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.26
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 2,2-difluorobut-3-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of 2,2-difluorobut-3-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 123543496) is 2,2-difluorobut-3-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for 2,2-difluorobut-3-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for 2,2-difluorobut-3-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C=CC(F)(F)COC(=O)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of 2,2-difluorobut-3-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is BBXXPCPEGFOQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO4/c1-6-12(13,14)7-18-9(16)8(2)15-10(17)19-11(3,4)5/h6,8H,1,7H2,2-5H3,(H,15,17).
What are the key properties of 2,2-difluorobut-3-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
2,2-difluorobut-3-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 279.28 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluorobut-3-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 123543496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).