ethyl 3-(benzotriazol-1-yl)-2-(pyrrolidin-1-ylmethyl)prop-2-enoate

C16H20N4O2 — CID 3747833

IUPACethyl 3-(benzotriazol-1-yl)-2-(pyrrolidin-1-ylmethyl)prop-2-enoate
SMILESCCOC(=O)C(=Cn1nnc2ccccc21)CN1CCCC1
InChIInChI=1S/C16H20N4O2/c1-2-22-16(21)13(11-19-9-5-6-10-19)12-20-15-8-4-3-7-14(15)17-18-20/h3-4,7-8,12H,2,5-6,9-11H2,1H3
InChIKeyMMBXXZLNOWGANO-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.93
Rot. Bonds5

About ethyl 3-(benzotriazol-1-yl)-2-(pyrrolidin-1-ylmethyl)prop-2-enoate

ethyl 3-(benzotriazol-1-yl)-2-(pyrrolidin-1-ylmethyl)prop-2-enoate (PubChem CID 3747833) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is ethyl 3-(benzotriazol-1-yl)-2-(pyrrolidin-1-ylmethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(benzotriazol-1-yl)-2-(pyrrolidin-1-ylmethyl)prop-2-enoate
PubChem CID3747833
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Nameethyl 3-(benzotriazol-1-yl)-2-(pyrrolidin-1-ylmethyl)prop-2-enoate
SMILESCCOC(=O)C(=Cn1nnc2ccccc21)CN1CCCC1
InChIInChI=1S/C16H20N4O2/c1-2-22-16(21)13(11-19-9-5-6-10-19)12-20-15-8-4-3-7-14(15)17-18-20/h3-4,7-8,12H,2,5-6,9-11H2,1H3
InChIKeyMMBXXZLNOWGANO-UHFFFAOYSA-N
XLogP1.93
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 3-(benzotriazol-1-yl)-2-(pyrrolidin-1-ylmethyl)prop-2-enoate?
The IUPAC name of ethyl 3-(benzotriazol-1-yl)-2-(pyrrolidin-1-ylmethyl)prop-2-enoate (CID 3747833) is ethyl 3-(benzotriazol-1-yl)-2-(pyrrolidin-1-ylmethyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(benzotriazol-1-yl)-2-(pyrrolidin-1-ylmethyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(benzotriazol-1-yl)-2-(pyrrolidin-1-ylmethyl)prop-2-enoate is CCOC(=O)C(=Cn1nnc2ccccc21)CN1CCCC1.
What is the InChIKey of ethyl 3-(benzotriazol-1-yl)-2-(pyrrolidin-1-ylmethyl)prop-2-enoate?
The InChIKey is MMBXXZLNOWGANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-2-22-16(21)13(11-19-9-5-6-10-19)12-20-15-8-4-3-7-14(15)17-18-20/h3-4,7-8,12H,2,5-6,9-11H2,1H3.
What are the key properties of ethyl 3-(benzotriazol-1-yl)-2-(pyrrolidin-1-ylmethyl)prop-2-enoate?
ethyl 3-(benzotriazol-1-yl)-2-(pyrrolidin-1-ylmethyl)prop-2-enoate has a molecular weight of 300.36 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzotriazol-1-yl)-2-(pyrrolidin-1-ylmethyl)prop-2-enoate is sourced from PubChem (CID 3747833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).