dimethyl 2-(benzotriazol-1-yl)-3-(piperidin-1-ylmethyl)but-2-enedioate

C18H22N4O4 — CID 3746603

IUPACdimethyl 2-(benzotriazol-1-yl)-3-(piperidin-1-ylmethyl)but-2-enedioate
SMILESCOC(=O)C(CN1CCCCC1)=C(C(=O)OC)n1nnc2ccccc21
InChIInChI=1S/C18H22N4O4/c1-25-17(23)13(12-21-10-6-3-7-11-21)16(18(24)26-2)22-15-9-5-4-8-14(15)19-20-22/h4-5,8-9H,3,6-7,10-12H2,1-2H3
InChIKeyCQPBJGQOZLAREJ-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.47
Rot. Bonds5

About dimethyl 2-(benzotriazol-1-yl)-3-(piperidin-1-ylmethyl)but-2-enedioate

dimethyl 2-(benzotriazol-1-yl)-3-(piperidin-1-ylmethyl)but-2-enedioate (PubChem CID 3746603) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is dimethyl 2-(benzotriazol-1-yl)-3-(piperidin-1-ylmethyl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl 2-(benzotriazol-1-yl)-3-(piperidin-1-ylmethyl)but-2-enedioate
PubChem CID3746603
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Namedimethyl 2-(benzotriazol-1-yl)-3-(piperidin-1-ylmethyl)but-2-enedioate
SMILESCOC(=O)C(CN1CCCCC1)=C(C(=O)OC)n1nnc2ccccc21
InChIInChI=1S/C18H22N4O4/c1-25-17(23)13(12-21-10-6-3-7-11-21)16(18(24)26-2)22-15-9-5-4-8-14(15)19-20-22/h4-5,8-9H,3,6-7,10-12H2,1-2H3
InChIKeyCQPBJGQOZLAREJ-UHFFFAOYSA-N
XLogP1.47
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 dimethyl 2-(benzotriazol-1-yl)-3-(piperidin-1-ylmethyl)but-2-enedioate?
The IUPAC name of dimethyl 2-(benzotriazol-1-yl)-3-(piperidin-1-ylmethyl)but-2-enedioate (CID 3746603) is dimethyl 2-(benzotriazol-1-yl)-3-(piperidin-1-ylmethyl)but-2-enedioate.
What is the SMILES notation for dimethyl 2-(benzotriazol-1-yl)-3-(piperidin-1-ylmethyl)but-2-enedioate?
The canonical SMILES for dimethyl 2-(benzotriazol-1-yl)-3-(piperidin-1-ylmethyl)but-2-enedioate is COC(=O)C(CN1CCCCC1)=C(C(=O)OC)n1nnc2ccccc21.
What is the InChIKey of dimethyl 2-(benzotriazol-1-yl)-3-(piperidin-1-ylmethyl)but-2-enedioate?
The InChIKey is CQPBJGQOZLAREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-25-17(23)13(12-21-10-6-3-7-11-21)16(18(24)26-2)22-15-9-5-4-8-14(15)19-20-22/h4-5,8-9H,3,6-7,10-12H2,1-2H3.
What are the key properties of dimethyl 2-(benzotriazol-1-yl)-3-(piperidin-1-ylmethyl)but-2-enedioate?
dimethyl 2-(benzotriazol-1-yl)-3-(piperidin-1-ylmethyl)but-2-enedioate has a molecular weight of 358.40 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(benzotriazol-1-yl)-3-(piperidin-1-ylmethyl)but-2-enedioate is sourced from PubChem (CID 3746603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).