[3-ethynyl-2-[2-(methylamino)ethyl]cyclobutyl] formate

C10H15NO2 — CID 143893391

IUPAC[3-ethynyl-2-[2-(methylamino)ethyl]cyclobutyl] formate
SMILESC#CC1CC(OC=O)C1CCNC
InChIInChI=1S/C10H15NO2/c1-3-8-6-10(13-7-12)9(8)4-5-11-2/h1,7-11H,4-6H2,2H3
InChIKeyHFBFWKKNKVPWKX-UHFFFAOYSA-N
MW181.23 g/mol
LogP0.41
Rot. Bonds5

About [3-ethynyl-2-[2-(methylamino)ethyl]cyclobutyl] formate

[3-ethynyl-2-[2-(methylamino)ethyl]cyclobutyl] formate (PubChem CID 143893391) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is [3-ethynyl-2-[2-(methylamino)ethyl]cyclobutyl] formate.

Molecular Properties

Compound Name[3-ethynyl-2-[2-(methylamino)ethyl]cyclobutyl] formate
PubChem CID143893391
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name[3-ethynyl-2-[2-(methylamino)ethyl]cyclobutyl] formate
SMILESC#CC1CC(OC=O)C1CCNC
InChIInChI=1S/C10H15NO2/c1-3-8-6-10(13-7-12)9(8)4-5-11-2/h1,7-11H,4-6H2,2H3
InChIKeyHFBFWKKNKVPWKX-UHFFFAOYSA-N
XLogP0.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-ethynyl-2-[2-(methylamino)ethyl]cyclobutyl] formate?
The IUPAC name of [3-ethynyl-2-[2-(methylamino)ethyl]cyclobutyl] formate (CID 143893391) is [3-ethynyl-2-[2-(methylamino)ethyl]cyclobutyl] formate.
What is the SMILES notation for [3-ethynyl-2-[2-(methylamino)ethyl]cyclobutyl] formate?
The canonical SMILES for [3-ethynyl-2-[2-(methylamino)ethyl]cyclobutyl] formate is C#CC1CC(OC=O)C1CCNC.
What is the InChIKey of [3-ethynyl-2-[2-(methylamino)ethyl]cyclobutyl] formate?
The InChIKey is HFBFWKKNKVPWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-3-8-6-10(13-7-12)9(8)4-5-11-2/h1,7-11H,4-6H2,2H3.
What are the key properties of [3-ethynyl-2-[2-(methylamino)ethyl]cyclobutyl] formate?
[3-ethynyl-2-[2-(methylamino)ethyl]cyclobutyl] formate has a molecular weight of 181.23 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethynyl-2-[2-(methylamino)ethyl]cyclobutyl] formate is sourced from PubChem (CID 143893391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).