but-2-ynyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate

C13H17NO4 — CID 91692363

IUPACbut-2-ynyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate
SMILESCC#CCOC(=O)C(C)N(C)C(=O)OCC#CC
InChIInChI=1S/C13H17NO4/c1-5-7-9-17-12(15)11(3)14(4)13(16)18-10-8-6-2/h11H,9-10H2,1-4H3
InChIKeyTXGBWXRPNIOLEI-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.03
Rot. Bonds4

About but-2-ynyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate

but-2-ynyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate (PubChem CID 91692363) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is but-2-ynyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate.

Molecular Properties

Compound Namebut-2-ynyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate
PubChem CID91692363
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namebut-2-ynyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate
SMILESCC#CCOC(=O)C(C)N(C)C(=O)OCC#CC
InChIInChI=1S/C13H17NO4/c1-5-7-9-17-12(15)11(3)14(4)13(16)18-10-8-6-2/h11H,9-10H2,1-4H3
InChIKeyTXGBWXRPNIOLEI-UHFFFAOYSA-N
XLogP1.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-2-ynyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate?
The IUPAC name of but-2-ynyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate (CID 91692363) is but-2-ynyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate.
What is the SMILES notation for but-2-ynyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate?
The canonical SMILES for but-2-ynyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate is CC#CCOC(=O)C(C)N(C)C(=O)OCC#CC.
What is the InChIKey of but-2-ynyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate?
The InChIKey is TXGBWXRPNIOLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-5-7-9-17-12(15)11(3)14(4)13(16)18-10-8-6-2/h11H,9-10H2,1-4H3.
What are the key properties of but-2-ynyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate?
but-2-ynyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate has a molecular weight of 251.28 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate is sourced from PubChem (CID 91692363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).