ethyl (E)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate

C12H21NO5 — CID 14631425

IUPACethyl (E)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate
SMILESCCOC(=O)C(/C=C/CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5/c1-5-17-10(15)9(7-6-8-14)13-11(16)18-12(2,3)4/h6-7,9,14H,5,8H2,1-4H3,(H,13,16)/b7-6+
InChIKeyJZXWGUCEFWOGMF-VOTSOKGWSA-N
MW259.30 g/mol
LogP0.99
Rot. Bonds5

About ethyl (E)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate

ethyl (E)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate (PubChem CID 14631425) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is ethyl (E)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate.

Molecular Properties

Compound Nameethyl (E)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate
PubChem CID14631425
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Nameethyl (E)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate
SMILESCCOC(=O)C(/C=C/CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5/c1-5-17-10(15)9(7-6-8-14)13-11(16)18-12(2,3)4/h6-7,9,14H,5,8H2,1-4H3,(H,13,16)/b7-6+
InChIKeyJZXWGUCEFWOGMF-VOTSOKGWSA-N
XLogP0.99
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate?
The IUPAC name of ethyl (E)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate (CID 14631425) is ethyl (E)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate.
What is the SMILES notation for ethyl (E)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate?
The canonical SMILES for ethyl (E)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate is CCOC(=O)C(/C=C/CO)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate?
The InChIKey is JZXWGUCEFWOGMF-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H21NO5/c1-5-17-10(15)9(7-6-8-14)13-11(16)18-12(2,3)4/h6-7,9,14H,5,8H2,1-4H3,(H,13,16)/b7-6+.
What are the key properties of ethyl (E)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate?
ethyl (E)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate has a molecular weight of 259.30 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate is sourced from PubChem (CID 14631425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).