ethyl (E,7S)-6-acetyloxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate

C17H29NO6 — CID 101195881

IUPACethyl (E,7S)-6-acetyloxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate
SMILESCCOC(=O)/C=C/CCC(OC(C)=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO6/c1-7-22-15(20)11-9-8-10-14(23-13(3)19)12(2)18-16(21)24-17(4,5)6/h9,11-12,14H,7-8,10H2,1-6H3,(H,18,21)/b11-9+/t12-,14?/m0/s1
InChIKeyADTXOZDZCRKQOR-KZQWNHCHSA-N
MW343.42 g/mol
LogP2.73
Rot. Bonds8

About ethyl (E,7S)-6-acetyloxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate

ethyl (E,7S)-6-acetyloxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate (PubChem CID 101195881) has the molecular formula C17H29NO6 and a molecular weight of 343.42 g/mol. Its IUPAC name is ethyl (E,7S)-6-acetyloxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate.

Molecular Properties

Compound Nameethyl (E,7S)-6-acetyloxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate
PubChem CID101195881
Molecular FormulaC17H29NO6
Molecular Weight343.42 g/mol
Exact Mass343.20
IUPAC Nameethyl (E,7S)-6-acetyloxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate
SMILESCCOC(=O)/C=C/CCC(OC(C)=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO6/c1-7-22-15(20)11-9-8-10-14(23-13(3)19)12(2)18-16(21)24-17(4,5)6/h9,11-12,14H,7-8,10H2,1-6H3,(H,18,21)/b11-9+/t12-,14?/m0/s1
InChIKeyADTXOZDZCRKQOR-KZQWNHCHSA-N
XLogP2.73
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,7S)-6-acetyloxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate?
The IUPAC name of ethyl (E,7S)-6-acetyloxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate (CID 101195881) is ethyl (E,7S)-6-acetyloxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate.
What is the SMILES notation for ethyl (E,7S)-6-acetyloxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate?
The canonical SMILES for ethyl (E,7S)-6-acetyloxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate is CCOC(=O)/C=C/CCC(OC(C)=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E,7S)-6-acetyloxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate?
The InChIKey is ADTXOZDZCRKQOR-KZQWNHCHSA-N. The full InChI is InChI=1S/C17H29NO6/c1-7-22-15(20)11-9-8-10-14(23-13(3)19)12(2)18-16(21)24-17(4,5)6/h9,11-12,14H,7-8,10H2,1-6H3,(H,18,21)/b11-9+/t12-,14?/m0/s1.
What are the key properties of ethyl (E,7S)-6-acetyloxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate?
ethyl (E,7S)-6-acetyloxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate has a molecular weight of 343.42 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,7S)-6-acetyloxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate is sourced from PubChem (CID 101195881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).