methyl (E,2S)-6-ethoxycarbonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate

C15H25NO7 — CID 10947516

IUPACmethyl (E,2S)-6-ethoxycarbonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
SMILESCCOC(=O)OC/C=C/C[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C15H25NO7/c1-6-21-14(19)22-10-8-7-9-11(12(17)20-5)16-13(18)23-15(2,3)4/h7-8,11H,6,9-10H2,1-5H3,(H,16,18)/b8-7+/t11-/m0/s1
InChIKeyYDQIEILNBOWZFR-AEZGRPFRSA-N
MW331.37 g/mol
LogP2.17
Rot. Bonds7

About methyl (E,2S)-6-ethoxycarbonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate

methyl (E,2S)-6-ethoxycarbonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate (PubChem CID 10947516) has the molecular formula C15H25NO7 and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl (E,2S)-6-ethoxycarbonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S)-6-ethoxycarbonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
PubChem CID10947516
Molecular FormulaC15H25NO7
Molecular Weight331.37 g/mol
Exact Mass331.16
IUPAC Namemethyl (E,2S)-6-ethoxycarbonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
SMILESCCOC(=O)OC/C=C/C[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C15H25NO7/c1-6-21-14(19)22-10-8-7-9-11(12(17)20-5)16-13(18)23-15(2,3)4/h7-8,11H,6,9-10H2,1-5H3,(H,16,18)/b8-7+/t11-/m0/s1
InChIKeyYDQIEILNBOWZFR-AEZGRPFRSA-N
XLogP2.17
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,2S)-6-ethoxycarbonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate?
The IUPAC name of methyl (E,2S)-6-ethoxycarbonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate (CID 10947516) is methyl (E,2S)-6-ethoxycarbonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate.
What is the SMILES notation for methyl (E,2S)-6-ethoxycarbonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate?
The canonical SMILES for methyl (E,2S)-6-ethoxycarbonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate is CCOC(=O)OC/C=C/C[C@H](NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (E,2S)-6-ethoxycarbonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate?
The InChIKey is YDQIEILNBOWZFR-AEZGRPFRSA-N. The full InChI is InChI=1S/C15H25NO7/c1-6-21-14(19)22-10-8-7-9-11(12(17)20-5)16-13(18)23-15(2,3)4/h7-8,11H,6,9-10H2,1-5H3,(H,16,18)/b8-7+/t11-/m0/s1.
What are the key properties of methyl (E,2S)-6-ethoxycarbonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate?
methyl (E,2S)-6-ethoxycarbonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate has a molecular weight of 331.37 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S)-6-ethoxycarbonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate is sourced from PubChem (CID 10947516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).