1-O-[2-(2-methylprop-2-enoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate

C13H19NO5 — CID 58298913

IUPAC1-O-[2-(2-methylprop-2-enoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
SMILESC=C(C)C(=O)NCCOC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C13H19NO5/c1-9(2)13(17)14-7-8-18-11(15)5-6-12(16)19-10(3)4/h5-6,10H,1,7-8H2,2-4H3,(H,14,17)/b6-5+
InChIKeyKTHSEAYZDUZCCK-AATRIKPKSA-N
MW269.30 g/mol
LogP0.73
Rot. Bonds7

About 1-O-[2-(2-methylprop-2-enoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate

1-O-[2-(2-methylprop-2-enoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate (PubChem CID 58298913) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-O-[2-(2-methylprop-2-enoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[2-(2-methylprop-2-enoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
PubChem CID58298913
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name1-O-[2-(2-methylprop-2-enoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
SMILESC=C(C)C(=O)NCCOC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C13H19NO5/c1-9(2)13(17)14-7-8-18-11(15)5-6-12(16)19-10(3)4/h5-6,10H,1,7-8H2,2-4H3,(H,14,17)/b6-5+
InChIKeyKTHSEAYZDUZCCK-AATRIKPKSA-N
XLogP0.73
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.73
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 1-O-[2-(2-methylprop-2-enoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The IUPAC name of 1-O-[2-(2-methylprop-2-enoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate (CID 58298913) is 1-O-[2-(2-methylprop-2-enoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-[2-(2-methylprop-2-enoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The canonical SMILES for 1-O-[2-(2-methylprop-2-enoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate is C=C(C)C(=O)NCCOC(=O)/C=C/C(=O)OC(C)C.
What is the InChIKey of 1-O-[2-(2-methylprop-2-enoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The InChIKey is KTHSEAYZDUZCCK-AATRIKPKSA-N. The full InChI is InChI=1S/C13H19NO5/c1-9(2)13(17)14-7-8-18-11(15)5-6-12(16)19-10(3)4/h5-6,10H,1,7-8H2,2-4H3,(H,14,17)/b6-5+.
What are the key properties of 1-O-[2-(2-methylprop-2-enoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate?
1-O-[2-(2-methylprop-2-enoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate has a molecular weight of 269.30 g/mol, XLogP of 0.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(2-methylprop-2-enoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate is sourced from PubChem (CID 58298913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).