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

C12H21NO4 — CID 15689450

IUPACethyl (E)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate
SMILESCCOC(=O)C/C=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-5-16-10(14)8-6-7-9-13-11(15)17-12(2,3)4/h6-7H,5,8-9H2,1-4H3,(H,13,15)/b7-6+
InChIKeyIZHYVUQXVLULPJ-VOTSOKGWSA-N
MW243.30 g/mol
LogP2.02
Rot. Bonds5

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

ethyl (E)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate (PubChem CID 15689450) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is ethyl (E)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate.

Molecular Properties

Compound Nameethyl (E)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate
PubChem CID15689450
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nameethyl (E)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate
SMILESCCOC(=O)C/C=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-5-16-10(14)8-6-7-9-13-11(15)17-12(2,3)4/h6-7H,5,8-9H2,1-4H3,(H,13,15)/b7-6+
InChIKeyIZHYVUQXVLULPJ-VOTSOKGWSA-N
XLogP2.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate?
The IUPAC name of ethyl (E)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate (CID 15689450) is ethyl (E)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate.
What is the SMILES notation for ethyl (E)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate?
The canonical SMILES for ethyl (E)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate is CCOC(=O)C/C=C/CNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate?
The InChIKey is IZHYVUQXVLULPJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H21NO4/c1-5-16-10(14)8-6-7-9-13-11(15)17-12(2,3)4/h6-7H,5,8-9H2,1-4H3,(H,13,15)/b7-6+.
What are the key properties of ethyl (E)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate?
ethyl (E)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate has a molecular weight of 243.30 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate is sourced from PubChem (CID 15689450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).