methyl 2-(but-2-ynylamino)hexanoate

C11H19NO2 — CID 103868535

IUPACmethyl 2-(but-2-ynylamino)hexanoate
SMILESCC#CCNC(CCCC)C(=O)OC
InChIInChI=1S/C11H19NO2/c1-4-6-8-10(11(13)14-3)12-9-7-5-2/h10,12H,4,6,8-9H2,1-3H3
InChIKeyBBZPXAUILIQMIH-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.33
Rot. Bonds6

About methyl 2-(but-2-ynylamino)hexanoate

methyl 2-(but-2-ynylamino)hexanoate (PubChem CID 103868535) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is methyl 2-(but-2-ynylamino)hexanoate.

Molecular Properties

Compound Namemethyl 2-(but-2-ynylamino)hexanoate
PubChem CID103868535
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Namemethyl 2-(but-2-ynylamino)hexanoate
SMILESCC#CCNC(CCCC)C(=O)OC
InChIInChI=1S/C11H19NO2/c1-4-6-8-10(11(13)14-3)12-9-7-5-2/h10,12H,4,6,8-9H2,1-3H3
InChIKeyBBZPXAUILIQMIH-UHFFFAOYSA-N
XLogP1.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(prop-2-enylamino)hexanoate
CID 62353105
methyl 2-[(4-amino-4-oxobutyl)amino]hexanoate
CID 103868400
methyl 2-(2-bromoprop-2-enylamino)hexanoate
CID 103264452
methyl 2-[[(E)-pent-3-enyl]amino]hexanoate
CID 103265585
methyl 2-(propylamino)octanoate
CID 60795997
methyl 2-(3,3-dimethylbutylamino)hexanoate
CID 102673049
methyl 2-[(4-hydroxy-2-methylbutyl)amino]hexanoate
CID 103256143
methyl 2-(2,2-dimethylhydrazinyl)hexanoate
CID 103260976
methyl 2-methyloct-6-ynoate
CID 102118297
methyl 2-[(4-hydroxyoxan-4-yl)methylamino]hexanoate
CID 103257015
methyl 2-(2,2,3,3-tetrafluoropropylamino)hexanoate
CID 106294368
methyl 2-[[3-(diethylamino)-3-oxopropyl]amino]hexanoate
CID 103868418

Frequently Asked Questions

What is the IUPAC name of methyl 2-(but-2-ynylamino)hexanoate?
The IUPAC name of methyl 2-(but-2-ynylamino)hexanoate (CID 103868535) is methyl 2-(but-2-ynylamino)hexanoate.
What is the SMILES notation for methyl 2-(but-2-ynylamino)hexanoate?
The canonical SMILES for methyl 2-(but-2-ynylamino)hexanoate is CC#CCNC(CCCC)C(=O)OC.
What is the InChIKey of methyl 2-(but-2-ynylamino)hexanoate?
The InChIKey is BBZPXAUILIQMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-4-6-8-10(11(13)14-3)12-9-7-5-2/h10,12H,4,6,8-9H2,1-3H3.
What are the key properties of methyl 2-(but-2-ynylamino)hexanoate?
methyl 2-(but-2-ynylamino)hexanoate has a molecular weight of 197.28 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(but-2-ynylamino)hexanoate is sourced from PubChem (CID 103868535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).