benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate

C15H19NO4 — CID 11832706

IUPACbenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
SMILESC=C(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO4/c1-11(16-14(18)20-15(2,3)4)13(17)19-10-12-8-6-5-7-9-12/h5-9H,1,10H2,2-4H3,(H,16,18)
InChIKeyGFIUMOFCXSETHX-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.77
Rot. Bonds4

About benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate

benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (PubChem CID 11832706) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.

Molecular Properties

Compound Namebenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
PubChem CID11832706
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namebenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
SMILESC=C(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO4/c1-11(16-14(18)20-15(2,3)4)13(17)19-10-12-8-6-5-7-9-12/h5-9H,1,10H2,2-4H3,(H,16,18)
InChIKeyGFIUMOFCXSETHX-UHFFFAOYSA-N
XLogP2.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The IUPAC name of benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (CID 11832706) is benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.
What is the SMILES notation for benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The canonical SMILES for benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is C=C(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The InChIKey is GFIUMOFCXSETHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-11(16-14(18)20-15(2,3)4)13(17)19-10-12-8-6-5-7-9-12/h5-9H,1,10H2,2-4H3,(H,16,18).
What are the key properties of benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate has a molecular weight of 277.32 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is sourced from PubChem (CID 11832706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).