ethyl 2-(pent-1-yn-3-ylamino)butanoate

C11H19NO2 — CID 106229183

IUPACethyl 2-(pent-1-yn-3-ylamino)butanoate
SMILESC#CC(CC)NC(CC)C(=O)OCC
InChIInChI=1S/C11H19NO2/c1-5-9(6-2)12-10(7-3)11(13)14-8-4/h1,9-10,12H,6-8H2,2-4H3
InChIKeyWGPVLBFSSSGDJF-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.33
Rot. Bonds6

About ethyl 2-(pent-1-yn-3-ylamino)butanoate

ethyl 2-(pent-1-yn-3-ylamino)butanoate (PubChem CID 106229183) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is ethyl 2-(pent-1-yn-3-ylamino)butanoate.

Molecular Properties

Compound Nameethyl 2-(pent-1-yn-3-ylamino)butanoate
PubChem CID106229183
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nameethyl 2-(pent-1-yn-3-ylamino)butanoate
SMILESC#CC(CC)NC(CC)C(=O)OCC
InChIInChI=1S/C11H19NO2/c1-5-9(6-2)12-10(7-3)11(13)14-8-4/h1,9-10,12H,6-8H2,2-4H3
InChIKeyWGPVLBFSSSGDJF-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-(pent-1-yn-3-ylamino)hexanoate
CID 103577889
2-(hex-1-yn-3-ylamino)butanoic acid
CID 106227356
ethyl 2-(phosphanylamino)butanoate
CID 89105110
methyl 3-amino-2-(hex-1-yn-3-ylamino)propanoate
CID 106228592
ethyl 2-(propylamino)butanoate
CID 60795885
ethyl 2-(heptan-2-ylamino)butanoate
CID 64668767
ethyl (2S)-2-(benzhydrylamino)butanoate
CID 102386822
ethyl 2-(ethenylamino)butanoate
CID 144998787
N-pentyl-2-(pent-1-yn-3-ylamino)propanamide
CID 103577887
ethyl (2S)-2-[[(1S)-1-phenylethyl]amino]butanoate
CID 101344394
methyl (E)-3-(pent-1-yn-3-ylamino)prop-2-enoate
CID 106231813
ethyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]butanoate
CID 107852404

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(pent-1-yn-3-ylamino)butanoate?
The IUPAC name of ethyl 2-(pent-1-yn-3-ylamino)butanoate (CID 106229183) is ethyl 2-(pent-1-yn-3-ylamino)butanoate.
What is the SMILES notation for ethyl 2-(pent-1-yn-3-ylamino)butanoate?
The canonical SMILES for ethyl 2-(pent-1-yn-3-ylamino)butanoate is C#CC(CC)NC(CC)C(=O)OCC.
What is the InChIKey of ethyl 2-(pent-1-yn-3-ylamino)butanoate?
The InChIKey is WGPVLBFSSSGDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-5-9(6-2)12-10(7-3)11(13)14-8-4/h1,9-10,12H,6-8H2,2-4H3.
What are the key properties of ethyl 2-(pent-1-yn-3-ylamino)butanoate?
ethyl 2-(pent-1-yn-3-ylamino)butanoate 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 ethyl 2-(pent-1-yn-3-ylamino)butanoate is sourced from PubChem (CID 106229183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).