methyl (2Z,4Z)-2,4-dicyano-3-propyl-5-pyrrolidin-1-ylocta-2,4-dienoate

C18H25N3O2 — CID 167061368

IUPACmethyl (2Z,4Z)-2,4-dicyano-3-propyl-5-pyrrolidin-1-ylocta-2,4-dienoate
SMILESCCCC(=C(\C#N)C(=O)OC)/C(C#N)=C(\CCC)N1CCCC1
InChIInChI=1S/C18H25N3O2/c1-4-8-14(16(13-20)18(22)23-3)15(12-19)17(9-5-2)21-10-6-7-11-21/h4-11H2,1-3H3/b16-14-,17-15+
InChIKeyIJDOYJHEPCJRFJ-QUDUTFMFSA-N
MW315.42 g/mol
LogP3.45
Rot. Bonds7

About methyl (2Z,4Z)-2,4-dicyano-3-propyl-5-pyrrolidin-1-ylocta-2,4-dienoate

methyl (2Z,4Z)-2,4-dicyano-3-propyl-5-pyrrolidin-1-ylocta-2,4-dienoate (PubChem CID 167061368) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is methyl (2Z,4Z)-2,4-dicyano-3-propyl-5-pyrrolidin-1-ylocta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4Z)-2,4-dicyano-3-propyl-5-pyrrolidin-1-ylocta-2,4-dienoate
PubChem CID167061368
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Namemethyl (2Z,4Z)-2,4-dicyano-3-propyl-5-pyrrolidin-1-ylocta-2,4-dienoate
SMILESCCCC(=C(\C#N)C(=O)OC)/C(C#N)=C(\CCC)N1CCCC1
InChIInChI=1S/C18H25N3O2/c1-4-8-14(16(13-20)18(22)23-3)15(12-19)17(9-5-2)21-10-6-7-11-21/h4-11H2,1-3H3/b16-14-,17-15+
InChIKeyIJDOYJHEPCJRFJ-QUDUTFMFSA-N
XLogP3.45
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.45
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4Z)-2,4-dicyano-3-propyl-5-pyrrolidin-1-ylocta-2,4-dienoate?
The IUPAC name of methyl (2Z,4Z)-2,4-dicyano-3-propyl-5-pyrrolidin-1-ylocta-2,4-dienoate (CID 167061368) is methyl (2Z,4Z)-2,4-dicyano-3-propyl-5-pyrrolidin-1-ylocta-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4Z)-2,4-dicyano-3-propyl-5-pyrrolidin-1-ylocta-2,4-dienoate?
The canonical SMILES for methyl (2Z,4Z)-2,4-dicyano-3-propyl-5-pyrrolidin-1-ylocta-2,4-dienoate is CCCC(=C(\C#N)C(=O)OC)/C(C#N)=C(\CCC)N1CCCC1.
What is the InChIKey of methyl (2Z,4Z)-2,4-dicyano-3-propyl-5-pyrrolidin-1-ylocta-2,4-dienoate?
The InChIKey is IJDOYJHEPCJRFJ-QUDUTFMFSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-4-8-14(16(13-20)18(22)23-3)15(12-19)17(9-5-2)21-10-6-7-11-21/h4-11H2,1-3H3/b16-14-,17-15+.
What are the key properties of methyl (2Z,4Z)-2,4-dicyano-3-propyl-5-pyrrolidin-1-ylocta-2,4-dienoate?
methyl (2Z,4Z)-2,4-dicyano-3-propyl-5-pyrrolidin-1-ylocta-2,4-dienoate has a molecular weight of 315.42 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4Z)-2,4-dicyano-3-propyl-5-pyrrolidin-1-ylocta-2,4-dienoate is sourced from PubChem (CID 167061368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).