2-piperidin-1-ium-4-ylpropan-2-yl (E)-4-(dimethylamino)but-2-enoate

C14H27N2O2+ — CID 167315528

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl (E)-4-(dimethylamino)but-2-enoate
SMILESCN(C)C/C=C/C(=O)OC(C)(C)C1CC[NH2+]CC1
InChIInChI=1S/C14H26N2O2/c1-14(2,12-7-9-15-10-8-12)18-13(17)6-5-11-16(3)4/h5-6,12,15H,7-11H2,1-4H3/p+1/b6-5+
InChIKeyIJYJOXBBNMCMDQ-AATRIKPKSA-O
MW255.38 g/mol
LogP0.40
Rot. Bonds5

About 2-piperidin-1-ium-4-ylpropan-2-yl (E)-4-(dimethylamino)but-2-enoate

2-piperidin-1-ium-4-ylpropan-2-yl (E)-4-(dimethylamino)but-2-enoate (PubChem CID 167315528) has the molecular formula C14H27N2O2+ and a molecular weight of 255.38 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl (E)-4-(dimethylamino)but-2-enoate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl (E)-4-(dimethylamino)but-2-enoate
PubChem CID167315528
Molecular FormulaC14H27N2O2+
Molecular Weight255.38 g/mol
Exact Mass255.21
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl (E)-4-(dimethylamino)but-2-enoate
SMILESCN(C)C/C=C/C(=O)OC(C)(C)C1CC[NH2+]CC1
InChIInChI=1S/C14H26N2O2/c1-14(2,12-7-9-15-10-8-12)18-13(17)6-5-11-16(3)4/h5-6,12,15H,7-11H2,1-4H3/p+1/b6-5+
InChIKeyIJYJOXBBNMCMDQ-AATRIKPKSA-O
XLogP0.40
TPSA46.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl (E)-4-(dimethylamino)but-2-enoate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl (E)-4-(dimethylamino)but-2-enoate (CID 167315528) is 2-piperidin-1-ium-4-ylpropan-2-yl (E)-4-(dimethylamino)but-2-enoate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl (E)-4-(dimethylamino)but-2-enoate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl (E)-4-(dimethylamino)but-2-enoate is CN(C)C/C=C/C(=O)OC(C)(C)C1CC[NH2+]CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl (E)-4-(dimethylamino)but-2-enoate?
The InChIKey is IJYJOXBBNMCMDQ-AATRIKPKSA-O. The full InChI is InChI=1S/C14H26N2O2/c1-14(2,12-7-9-15-10-8-12)18-13(17)6-5-11-16(3)4/h5-6,12,15H,7-11H2,1-4H3/p+1/b6-5+.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl (E)-4-(dimethylamino)but-2-enoate?
2-piperidin-1-ium-4-ylpropan-2-yl (E)-4-(dimethylamino)but-2-enoate has a molecular weight of 255.38 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylpropan-2-yl (E)-4-(dimethylamino)but-2-enoate is sourced from PubChem (CID 167315528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).