prop-2-enyl 4-[(2-butan-2-yloxy-2-oxoethyl)amino]but-2-ynoate

C13H19NO4 — CID 23146170

IUPACprop-2-enyl 4-[(2-butan-2-yloxy-2-oxoethyl)amino]but-2-ynoate
SMILESC=CCOC(=O)C#CCNCC(=O)OC(C)CC
InChIInChI=1S/C13H19NO4/c1-4-9-17-12(15)7-6-8-14-10-13(16)18-11(3)5-2/h4,11,14H,1,5,8-10H2,2-3H3
InChIKeyKCUOYIDFVJGORW-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.65
Rot. Bonds7

About prop-2-enyl 4-[(2-butan-2-yloxy-2-oxoethyl)amino]but-2-ynoate

prop-2-enyl 4-[(2-butan-2-yloxy-2-oxoethyl)amino]but-2-ynoate (PubChem CID 23146170) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is prop-2-enyl 4-[(2-butan-2-yloxy-2-oxoethyl)amino]but-2-ynoate.

Molecular Properties

Compound Nameprop-2-enyl 4-[(2-butan-2-yloxy-2-oxoethyl)amino]but-2-ynoate
PubChem CID23146170
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nameprop-2-enyl 4-[(2-butan-2-yloxy-2-oxoethyl)amino]but-2-ynoate
SMILESC=CCOC(=O)C#CCNCC(=O)OC(C)CC
InChIInChI=1S/C13H19NO4/c1-4-9-17-12(15)7-6-8-14-10-13(16)18-11(3)5-2/h4,11,14H,1,5,8-10H2,2-3H3
InChIKeyKCUOYIDFVJGORW-UHFFFAOYSA-N
XLogP0.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[(2-butan-2-yloxy-2-oxoethyl)amino]but-2-ynoate?
The IUPAC name of prop-2-enyl 4-[(2-butan-2-yloxy-2-oxoethyl)amino]but-2-ynoate (CID 23146170) is prop-2-enyl 4-[(2-butan-2-yloxy-2-oxoethyl)amino]but-2-ynoate.
What is the SMILES notation for prop-2-enyl 4-[(2-butan-2-yloxy-2-oxoethyl)amino]but-2-ynoate?
The canonical SMILES for prop-2-enyl 4-[(2-butan-2-yloxy-2-oxoethyl)amino]but-2-ynoate is C=CCOC(=O)C#CCNCC(=O)OC(C)CC.
What is the InChIKey of prop-2-enyl 4-[(2-butan-2-yloxy-2-oxoethyl)amino]but-2-ynoate?
The InChIKey is KCUOYIDFVJGORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-9-17-12(15)7-6-8-14-10-13(16)18-11(3)5-2/h4,11,14H,1,5,8-10H2,2-3H3.
What are the key properties of prop-2-enyl 4-[(2-butan-2-yloxy-2-oxoethyl)amino]but-2-ynoate?
prop-2-enyl 4-[(2-butan-2-yloxy-2-oxoethyl)amino]but-2-ynoate has a molecular weight of 253.30 g/mol, XLogP of 0.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[(2-butan-2-yloxy-2-oxoethyl)amino]but-2-ynoate is sourced from PubChem (CID 23146170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).