methyl (E)-3-(pent-1-yn-3-ylamino)prop-2-enoate

C9H13NO2 — CID 106231813

IUPACmethyl (E)-3-(pent-1-yn-3-ylamino)prop-2-enoate
SMILESC#CC(CC)N/C=C/C(=O)OC
InChIInChI=1S/C9H13NO2/c1-4-8(5-2)10-7-6-9(11)12-3/h1,6-8,10H,5H2,2-3H3/b7-6+
InChIKeyIYPPCGQTDJXJKX-VOTSOKGWSA-N
MW167.21 g/mol
LogP0.67
Rot. Bonds4

About methyl (E)-3-(pent-1-yn-3-ylamino)prop-2-enoate

methyl (E)-3-(pent-1-yn-3-ylamino)prop-2-enoate (PubChem CID 106231813) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is methyl (E)-3-(pent-1-yn-3-ylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(pent-1-yn-3-ylamino)prop-2-enoate
PubChem CID106231813
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namemethyl (E)-3-(pent-1-yn-3-ylamino)prop-2-enoate
SMILESC#CC(CC)N/C=C/C(=O)OC
InChIInChI=1S/C9H13NO2/c1-4-8(5-2)10-7-6-9(11)12-3/h1,6-8,10H,5H2,2-3H3/b7-6+
InChIKeyIYPPCGQTDJXJKX-VOTSOKGWSA-N
XLogP0.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(1-hydroxypropan-2-ylamino)prop-2-enoate
CID 174604913
ethyl 2-(pent-1-yn-3-ylamino)butanoate
CID 106229183
methyl 2-(pent-1-yn-3-ylamino)hexanoate
CID 103577889
methyl (E)-3-[(1-hydroxy-4-methylpentan-3-yl)amino]prop-2-enoate
CID 106350939
methyl (E)-3-(ethoxyamino)prop-2-enoate
CID 103254517
methyl 4-amino-5-methylhept-2-enoate
CID 123237204
2-[(pent-1-yn-3-ylamino)methylidene]propanedinitrile
CID 130661072
methyl (Z)-2-ethyl-4-(pent-1-yn-3-ylamino)but-2-enoate
CID 106231869
methyl (E)-3-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]prop-2-enoate
CID 103247605
2,6-dimethoxy-N-pent-1-yn-3-ylbenzamide
CID 103579049
methyl (E)-3-[1-(1,3-thiazol-2-yl)propylamino]prop-2-enoate
CID 103253931
methyl 3-(pent-1-yn-3-ylsulfamoyl)propanoate
CID 106228812

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(pent-1-yn-3-ylamino)prop-2-enoate?
The IUPAC name of methyl (E)-3-(pent-1-yn-3-ylamino)prop-2-enoate (CID 106231813) is methyl (E)-3-(pent-1-yn-3-ylamino)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(pent-1-yn-3-ylamino)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(pent-1-yn-3-ylamino)prop-2-enoate is C#CC(CC)N/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-3-(pent-1-yn-3-ylamino)prop-2-enoate?
The InChIKey is IYPPCGQTDJXJKX-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H13NO2/c1-4-8(5-2)10-7-6-9(11)12-3/h1,6-8,10H,5H2,2-3H3/b7-6+.
What are the key properties of methyl (E)-3-(pent-1-yn-3-ylamino)prop-2-enoate?
methyl (E)-3-(pent-1-yn-3-ylamino)prop-2-enoate has a molecular weight of 167.21 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(pent-1-yn-3-ylamino)prop-2-enoate is sourced from PubChem (CID 106231813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).