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

C17H29NO4 — CID 91721417

IUPACoctyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate
SMILESCC#CCOC(=O)N(C)C(C)C(=O)OCCCCCCCC
InChIInChI=1S/C17H29NO4/c1-5-7-9-10-11-12-14-21-16(19)15(3)18(4)17(20)22-13-8-6-2/h15H,5,7,9-14H2,1-4H3
InChIKeyUMBPROZFZBYJDN-UHFFFAOYSA-N
MW311.42 g/mol
LogP3.37
Rot. Bonds10

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

octyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate (PubChem CID 91721417) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is octyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate.

Molecular Properties

Compound Nameoctyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate
PubChem CID91721417
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Nameoctyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate
SMILESCC#CCOC(=O)N(C)C(C)C(=O)OCCCCCCCC
InChIInChI=1S/C17H29NO4/c1-5-7-9-10-11-12-14-21-16(19)15(3)18(4)17(20)22-13-8-6-2/h15H,5,7,9-14H2,1-4H3
InChIKeyUMBPROZFZBYJDN-UHFFFAOYSA-N
XLogP3.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

undecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate
CID 91721420
dodecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate
CID 91721421
octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729786
octyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729777
tetradecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729783
undecyl 2-[decoxycarbonyl(methyl)amino]propanoate
CID 91737902
pentadecyl 2-[methyl(prop-2-ynoxycarbonyl)amino]propanoate
CID 91716793
decyl 2-[butoxycarbonyl(methyl)amino]propanoate
CID 91722884
decyl 2-[methyl(propoxycarbonyl)amino]propanoate
CID 91718697
octadecyl 2-[methyl(2-methylpropoxycarbonyl)amino]propanoate
CID 91722858
hexyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate
CID 91727204
decyl 2-[(3-chloro-2-methylpropoxy)carbonyl-methylamino]propanoate
CID 91731593

Frequently Asked Questions

What is the IUPAC name of octyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate?
The IUPAC name of octyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate (CID 91721417) is octyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate.
What is the SMILES notation for octyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate?
The canonical SMILES for octyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate is CC#CCOC(=O)N(C)C(C)C(=O)OCCCCCCCC.
What is the InChIKey of octyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate?
The InChIKey is UMBPROZFZBYJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-5-7-9-10-11-12-14-21-16(19)15(3)18(4)17(20)22-13-8-6-2/h15H,5,7,9-14H2,1-4H3.
What are the key properties of octyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate?
octyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate has a molecular weight of 311.42 g/mol, XLogP of 3.37, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate is sourced from PubChem (CID 91721417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).