tert-butyl (E)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoate

C15H24N2O3 — CID 155074010

IUPACtert-butyl (E)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoate
SMILESCC(C)(C)OC(=O)/C(C#N)=C/C(C)(C)N1CCOCC1
InChIInChI=1S/C15H24N2O3/c1-14(2,3)20-13(18)12(11-16)10-15(4,5)17-6-8-19-9-7-17/h10H,6-9H2,1-5H3/b12-10+
InChIKeyNEAADNMTTIWYRH-ZRDIBKRKSA-N
MW280.37 g/mol
LogP1.89
Rot. Bonds3

About tert-butyl (E)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoate

tert-butyl (E)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoate (PubChem CID 155074010) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is tert-butyl (E)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoate
PubChem CID155074010
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Nametert-butyl (E)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoate
SMILESCC(C)(C)OC(=O)/C(C#N)=C/C(C)(C)N1CCOCC1
InChIInChI=1S/C15H24N2O3/c1-14(2,3)20-13(18)12(11-16)10-15(4,5)17-6-8-19-9-7-17/h10H,6-9H2,1-5H3/b12-10+
InChIKeyNEAADNMTTIWYRH-ZRDIBKRKSA-N
XLogP1.89
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoate?
The IUPAC name of tert-butyl (E)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoate (CID 155074010) is tert-butyl (E)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoate.
What is the SMILES notation for tert-butyl (E)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoate?
The canonical SMILES for tert-butyl (E)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoate is CC(C)(C)OC(=O)/C(C#N)=C/C(C)(C)N1CCOCC1.
What is the InChIKey of tert-butyl (E)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoate?
The InChIKey is NEAADNMTTIWYRH-ZRDIBKRKSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-14(2,3)20-13(18)12(11-16)10-15(4,5)17-6-8-19-9-7-17/h10H,6-9H2,1-5H3/b12-10+.
What are the key properties of tert-butyl (E)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoate?
tert-butyl (E)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoate has a molecular weight of 280.37 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoate is sourced from PubChem (CID 155074010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).