methyl 3-[(but-2-ynoylamino)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate

C15H18N2O3 — CID 146108384

IUPACmethyl 3-[(but-2-ynoylamino)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate
SMILESCC#CC(=O)NCc1cc(C(=O)OC)c2n1CCCC2
InChIInChI=1S/C15H18N2O3/c1-3-6-14(18)16-10-11-9-12(15(19)20-2)13-7-4-5-8-17(11)13/h9H,4-5,7-8,10H2,1-2H3,(H,16,18)
InChIKeyWGFQTGJWGXRXRG-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.25
Rot. Bonds3

About methyl 3-[(but-2-ynoylamino)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate

methyl 3-[(but-2-ynoylamino)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate (PubChem CID 146108384) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 3-[(but-2-ynoylamino)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(but-2-ynoylamino)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate
PubChem CID146108384
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Namemethyl 3-[(but-2-ynoylamino)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate
SMILESCC#CC(=O)NCc1cc(C(=O)OC)c2n1CCCC2
InChIInChI=1S/C15H18N2O3/c1-3-6-14(18)16-10-11-9-12(15(19)20-2)13-7-4-5-8-17(11)13/h9H,4-5,7-8,10H2,1-2H3,(H,16,18)
InChIKeyWGFQTGJWGXRXRG-UHFFFAOYSA-N
XLogP1.25
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 3-[(but-2-ynoylamino)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate?
The IUPAC name of methyl 3-[(but-2-ynoylamino)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate (CID 146108384) is methyl 3-[(but-2-ynoylamino)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate.
What is the SMILES notation for methyl 3-[(but-2-ynoylamino)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate?
The canonical SMILES for methyl 3-[(but-2-ynoylamino)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate is CC#CC(=O)NCc1cc(C(=O)OC)c2n1CCCC2.
What is the InChIKey of methyl 3-[(but-2-ynoylamino)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate?
The InChIKey is WGFQTGJWGXRXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-3-6-14(18)16-10-11-9-12(15(19)20-2)13-7-4-5-8-17(11)13/h9H,4-5,7-8,10H2,1-2H3,(H,16,18).
What are the key properties of methyl 3-[(but-2-ynoylamino)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate?
methyl 3-[(but-2-ynoylamino)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(but-2-ynoylamino)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate is sourced from PubChem (CID 146108384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).