ethyl (E)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]hept-2-enoate

C16H29NO4 — CID 15313121

IUPACethyl (E)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]hept-2-enoate
SMILESCCCC/C(=C\C(=O)OCC)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4/c1-7-9-10-13(11-14(18)20-8-2)12-17(6)15(19)21-16(3,4)5/h11H,7-10,12H2,1-6H3/b13-11+
InChIKeyHNVMZJIGDXTTBB-ACCUITESSA-N
MW299.41 g/mol
LogP3.53
Rot. Bonds7

About ethyl (E)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]hept-2-enoate

ethyl (E)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]hept-2-enoate (PubChem CID 15313121) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is ethyl (E)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]hept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]hept-2-enoate
PubChem CID15313121
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Nameethyl (E)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]hept-2-enoate
SMILESCCCC/C(=C\C(=O)OCC)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4/c1-7-9-10-13(11-14(18)20-8-2)12-17(6)15(19)21-16(3,4)5/h11H,7-10,12H2,1-6H3/b13-11+
InChIKeyHNVMZJIGDXTTBB-ACCUITESSA-N
XLogP3.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 54707030

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]hept-2-enoate?
The IUPAC name of ethyl (E)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]hept-2-enoate (CID 15313121) is ethyl (E)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]hept-2-enoate.
What is the SMILES notation for ethyl (E)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]hept-2-enoate?
The canonical SMILES for ethyl (E)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]hept-2-enoate is CCCC/C(=C\C(=O)OCC)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]hept-2-enoate?
The InChIKey is HNVMZJIGDXTTBB-ACCUITESSA-N. The full InChI is InChI=1S/C16H29NO4/c1-7-9-10-13(11-14(18)20-8-2)12-17(6)15(19)21-16(3,4)5/h11H,7-10,12H2,1-6H3/b13-11+.
What are the key properties of ethyl (E)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]hept-2-enoate?
ethyl (E)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]hept-2-enoate has a molecular weight of 299.41 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]hept-2-enoate is sourced from PubChem (CID 15313121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).