methyl 2-(pent-1-yn-3-ylamino)hexanoate

C12H21NO2 — CID 103577889

IUPACmethyl 2-(pent-1-yn-3-ylamino)hexanoate
SMILESC#CC(CC)NC(CCCC)C(=O)OC
InChIInChI=1S/C12H21NO2/c1-5-8-9-11(12(14)15-4)13-10(6-2)7-3/h2,10-11,13H,5,7-9H2,1,3-4H3
InChIKeyLUIHXBIZULCGIR-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.72
Rot. Bonds7

About methyl 2-(pent-1-yn-3-ylamino)hexanoate

methyl 2-(pent-1-yn-3-ylamino)hexanoate (PubChem CID 103577889) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is methyl 2-(pent-1-yn-3-ylamino)hexanoate.

Molecular Properties

Compound Namemethyl 2-(pent-1-yn-3-ylamino)hexanoate
PubChem CID103577889
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Namemethyl 2-(pent-1-yn-3-ylamino)hexanoate
SMILESC#CC(CC)NC(CCCC)C(=O)OC
InChIInChI=1S/C12H21NO2/c1-5-8-9-11(12(14)15-4)13-10(6-2)7-3/h2,10-11,13H,5,7-9H2,1,3-4H3
InChIKeyLUIHXBIZULCGIR-UHFFFAOYSA-N
XLogP1.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.72
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

ethyl 2-(pent-1-yn-3-ylamino)butanoate
CID 106229183
methyl 3-amino-2-(hex-1-yn-3-ylamino)propanoate
CID 106228592
methyl 2-(1-methylsulfanylbutan-2-ylamino)hexanoate
CID 103912134
N-pent-1-yn-3-ylheptan-3-amine
CID 106224922
methyl 2-(butan-2-ylamino)octanoate
CID 61024003
methyl 2-(but-2-ynylamino)hexanoate
CID 103868535
methyl 2-(2,2-dimethylhydrazinyl)hexanoate
CID 103260976
methyl (2S)-2-aminohexanoate
CID 7018840
methyl (2S)-2-(heptan-3-ylamino)propanoate
CID 63944927
2-(hex-1-yn-3-ylamino)butanoic acid
CID 106227356
(2S)-2-amino-N-hex-1-yn-3-ylhexanamide
CID 106230639
methyl 2-[[1-hydroxy-3-methyl-2-(methylamino)butyl]amino]heptanoate
CID 145019284

Frequently Asked Questions

What is the IUPAC name of methyl 2-(pent-1-yn-3-ylamino)hexanoate?
The IUPAC name of methyl 2-(pent-1-yn-3-ylamino)hexanoate (CID 103577889) is methyl 2-(pent-1-yn-3-ylamino)hexanoate.
What is the SMILES notation for methyl 2-(pent-1-yn-3-ylamino)hexanoate?
The canonical SMILES for methyl 2-(pent-1-yn-3-ylamino)hexanoate is C#CC(CC)NC(CCCC)C(=O)OC.
What is the InChIKey of methyl 2-(pent-1-yn-3-ylamino)hexanoate?
The InChIKey is LUIHXBIZULCGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-5-8-9-11(12(14)15-4)13-10(6-2)7-3/h2,10-11,13H,5,7-9H2,1,3-4H3.
What are the key properties of methyl 2-(pent-1-yn-3-ylamino)hexanoate?
methyl 2-(pent-1-yn-3-ylamino)hexanoate has a molecular weight of 211.30 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(pent-1-yn-3-ylamino)hexanoate is sourced from PubChem (CID 103577889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).