ethyl 2,3-dimethyl-2-(prop-2-ynylamino)butanoate

C11H19NO2 — CID 62487244

IUPACethyl 2,3-dimethyl-2-(prop-2-ynylamino)butanoate
SMILESC#CCNC(C)(C(=O)OCC)C(C)C
InChIInChI=1S/C11H19NO2/c1-6-8-12-11(5,9(3)4)10(13)14-7-2/h1,9,12H,7-8H2,2-5H3
InChIKeyREDSRGPGMYATIZ-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.19
Rot. Bonds5

About ethyl 2,3-dimethyl-2-(prop-2-ynylamino)butanoate

ethyl 2,3-dimethyl-2-(prop-2-ynylamino)butanoate (PubChem CID 62487244) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is ethyl 2,3-dimethyl-2-(prop-2-ynylamino)butanoate.

Molecular Properties

Compound Nameethyl 2,3-dimethyl-2-(prop-2-ynylamino)butanoate
PubChem CID62487244
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nameethyl 2,3-dimethyl-2-(prop-2-ynylamino)butanoate
SMILESC#CCNC(C)(C(=O)OCC)C(C)C
InChIInChI=1S/C11H19NO2/c1-6-8-12-11(5,9(3)4)10(13)14-7-2/h1,9,12H,7-8H2,2-5H3
InChIKeyREDSRGPGMYATIZ-UHFFFAOYSA-N
XLogP1.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl 2,3-dimethyl-2-(prop-2-ynylamino)butanoate?
The IUPAC name of ethyl 2,3-dimethyl-2-(prop-2-ynylamino)butanoate (CID 62487244) is ethyl 2,3-dimethyl-2-(prop-2-ynylamino)butanoate.
What is the SMILES notation for ethyl 2,3-dimethyl-2-(prop-2-ynylamino)butanoate?
The canonical SMILES for ethyl 2,3-dimethyl-2-(prop-2-ynylamino)butanoate is C#CCNC(C)(C(=O)OCC)C(C)C.
What is the InChIKey of ethyl 2,3-dimethyl-2-(prop-2-ynylamino)butanoate?
The InChIKey is REDSRGPGMYATIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-6-8-12-11(5,9(3)4)10(13)14-7-2/h1,9,12H,7-8H2,2-5H3.
What are the key properties of ethyl 2,3-dimethyl-2-(prop-2-ynylamino)butanoate?
ethyl 2,3-dimethyl-2-(prop-2-ynylamino)butanoate has a molecular weight of 197.28 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dimethyl-2-(prop-2-ynylamino)butanoate is sourced from PubChem (CID 62487244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).