tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate

C13H23NO4 — CID 101345368

IUPACtert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate
SMILESC=C(CNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-9(10(15)17-12(2,3)4)8-14-11(16)18-13(5,6)7/h1,8H2,2-7H3,(H,14,16)
InChIKeyGYSPBWIIUBLWRG-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.41
Rot. Bonds3

About tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate

tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate (PubChem CID 101345368) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate
PubChem CID101345368
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nametert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate
SMILESC=C(CNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-9(10(15)17-12(2,3)4)8-14-11(16)18-13(5,6)7/h1,8H2,2-7H3,(H,14,16)
InChIKeyGYSPBWIIUBLWRG-UHFFFAOYSA-N
XLogP2.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.41
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 tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate (CID 101345368) is tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate is C=C(CNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate?
The InChIKey is GYSPBWIIUBLWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-9(10(15)17-12(2,3)4)8-14-11(16)18-13(5,6)7/h1,8H2,2-7H3,(H,14,16).
What are the key properties of tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate?
tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate has a molecular weight of 257.33 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate is sourced from PubChem (CID 101345368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).