ethyl (E)-3-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate

C11H18N4O4 — CID 102359702

IUPACethyl (E)-3-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate
SMILESCCOC(=O)/C(=C/N=[N+]=[N-])CNC(=O)OC(C)(C)C
InChIInChI=1S/C11H18N4O4/c1-5-18-9(16)8(7-14-15-12)6-13-10(17)19-11(2,3)4/h7H,5-6H2,1-4H3,(H,13,17)/b8-7+
InChIKeyJVQGXQGPKSBGHE-BQYQJAHWSA-N
MW270.29 g/mol
LogP2.27
Rot. Bonds5

About ethyl (E)-3-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate

ethyl (E)-3-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate (PubChem CID 102359702) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is ethyl (E)-3-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate
PubChem CID102359702
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Nameethyl (E)-3-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate
SMILESCCOC(=O)/C(=C/N=[N+]=[N-])CNC(=O)OC(C)(C)C
InChIInChI=1S/C11H18N4O4/c1-5-18-9(16)8(7-14-15-12)6-13-10(17)19-11(2,3)4/h7H,5-6H2,1-4H3,(H,13,17)/b8-7+
InChIKeyJVQGXQGPKSBGHE-BQYQJAHWSA-N
XLogP2.27
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze ethyl (E)-3-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate with MolForge

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Related Compounds

Methyl 2-((((tert-butoxy)carbonyl)amino)methyl)prop-2-enoate
CID 11171927
ethyl (Z)-3-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate
CID 135026048
Ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate
CID 102101771
ethyl (E)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 138583360
3-[(2-Methylpropan-2-yl)oxycarbonylamino]propyl 2-methylprop-2-enoate
CID 140065156
Ethyl 2-[(butoxycarbonylamino)methyl]prop-2-enoate
CID 141233670
Tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate
CID 101345368
ethyl (E)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 102101774
(E)-3-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid
CID 122377550
ethyl (Z)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 125477788
Ethyl 3-(dimethylamino)-2-(formamidomethyl)prop-2-enoate
CID 131858534

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate (CID 102359702) is ethyl (E)-3-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate is CCOC(=O)/C(=C/N=[N+]=[N-])CNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E)-3-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate?
The InChIKey is JVQGXQGPKSBGHE-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-5-18-9(16)8(7-14-15-12)6-13-10(17)19-11(2,3)4/h7H,5-6H2,1-4H3,(H,13,17)/b8-7+.
What are the key properties of ethyl (E)-3-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate?
ethyl (E)-3-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate has a molecular weight of 270.29 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate is sourced from PubChem (CID 102359702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).