methyl (Z,2S)-7-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate

C15H25NO6 — CID 121448484

IUPACmethyl (Z,2S)-7-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
SMILESCOC(=O)[C@H](CC/C=C\COC(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO6/c1-11(17)21-10-8-6-7-9-12(13(18)20-5)16-14(19)22-15(2,3)4/h6,8,12H,7,9-10H2,1-5H3,(H,16,19)/b8-6-/t12-/m0/s1
InChIKeyRWZGSPJYSSHZII-VFFGBVLKSA-N
MW315.37 g/mol
LogP1.95
Rot. Bonds7

About methyl (Z,2S)-7-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate

methyl (Z,2S)-7-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate (PubChem CID 121448484) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl (Z,2S)-7-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z,2S)-7-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
PubChem CID121448484
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Namemethyl (Z,2S)-7-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
SMILESCOC(=O)[C@H](CC/C=C\COC(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO6/c1-11(17)21-10-8-6-7-9-12(13(18)20-5)16-14(19)22-15(2,3)4/h6,8,12H,7,9-10H2,1-5H3,(H,16,19)/b8-6-/t12-/m0/s1
InChIKeyRWZGSPJYSSHZII-VFFGBVLKSA-N
XLogP1.95
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (Z,2S)-7-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate?
The IUPAC name of methyl (Z,2S)-7-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate (CID 121448484) is methyl (Z,2S)-7-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate.
What is the SMILES notation for methyl (Z,2S)-7-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate?
The canonical SMILES for methyl (Z,2S)-7-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate is COC(=O)[C@H](CC/C=C\COC(C)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (Z,2S)-7-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate?
The InChIKey is RWZGSPJYSSHZII-VFFGBVLKSA-N. The full InChI is InChI=1S/C15H25NO6/c1-11(17)21-10-8-6-7-9-12(13(18)20-5)16-14(19)22-15(2,3)4/h6,8,12H,7,9-10H2,1-5H3,(H,16,19)/b8-6-/t12-/m0/s1.
What are the key properties of methyl (Z,2S)-7-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate?
methyl (Z,2S)-7-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate has a molecular weight of 315.37 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,2S)-7-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate is sourced from PubChem (CID 121448484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).