4-O-[2-(cyclopenta-1,4-diene-1-carbonylamino)ethyl] 1-O-methyl (E)-but-2-enedioate

C13H15NO5 — CID 126492421

IUPAC4-O-[2-(cyclopenta-1,4-diene-1-carbonylamino)ethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCNC(=O)C1=CCC=C1
InChIInChI=1S/C13H15NO5/c1-18-11(15)6-7-12(16)19-9-8-14-13(17)10-4-2-3-5-10/h2,4-7H,3,8-9H2,1H3,(H,14,17)/b7-6+
InChIKeyIJVAVNQVQPAZEP-VOTSOKGWSA-N
MW265.26 g/mol
LogP0.26
Rot. Bonds6

About 4-O-[2-(cyclopenta-1,4-diene-1-carbonylamino)ethyl] 1-O-methyl (E)-but-2-enedioate

4-O-[2-(cyclopenta-1,4-diene-1-carbonylamino)ethyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 126492421) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 4-O-[2-(cyclopenta-1,4-diene-1-carbonylamino)ethyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(cyclopenta-1,4-diene-1-carbonylamino)ethyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID126492421
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name4-O-[2-(cyclopenta-1,4-diene-1-carbonylamino)ethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCNC(=O)C1=CCC=C1
InChIInChI=1S/C13H15NO5/c1-18-11(15)6-7-12(16)19-9-8-14-13(17)10-4-2-3-5-10/h2,4-7H,3,8-9H2,1H3,(H,14,17)/b7-6+
InChIKeyIJVAVNQVQPAZEP-VOTSOKGWSA-N
XLogP0.26
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(cyclopenta-1,4-diene-1-carbonylamino)ethyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-(cyclopenta-1,4-diene-1-carbonylamino)ethyl] 1-O-methyl (E)-but-2-enedioate (CID 126492421) is 4-O-[2-(cyclopenta-1,4-diene-1-carbonylamino)ethyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-(cyclopenta-1,4-diene-1-carbonylamino)ethyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-(cyclopenta-1,4-diene-1-carbonylamino)ethyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCCNC(=O)C1=CCC=C1.
What is the InChIKey of 4-O-[2-(cyclopenta-1,4-diene-1-carbonylamino)ethyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is IJVAVNQVQPAZEP-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H15NO5/c1-18-11(15)6-7-12(16)19-9-8-14-13(17)10-4-2-3-5-10/h2,4-7H,3,8-9H2,1H3,(H,14,17)/b7-6+.
What are the key properties of 4-O-[2-(cyclopenta-1,4-diene-1-carbonylamino)ethyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[2-(cyclopenta-1,4-diene-1-carbonylamino)ethyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 265.26 g/mol, XLogP of 0.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(cyclopenta-1,4-diene-1-carbonylamino)ethyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 126492421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).