methyl 1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperidin-1-ium-4-carboxylate

C12H19N2O3+ — CID 8754658

IUPACmethyl 1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperidin-1-ium-4-carboxylate
SMILESC#CCNC(=O)C[NH+]1CCC(C(=O)OC)CC1
InChIInChI=1S/C12H18N2O3/c1-3-6-13-11(15)9-14-7-4-10(5-8-14)12(16)17-2/h1,10H,4-9H2,2H3,(H,13,15)/p+1
InChIKeyDPLIWDIUWBEXCX-UHFFFAOYSA-O
MW239.29 g/mol
LogP-1.80
Rot. Bonds4

About methyl 1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperidin-1-ium-4-carboxylate

methyl 1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8754658) has the molecular formula C12H19N2O3+ and a molecular weight of 239.29 g/mol. Its IUPAC name is methyl 1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperidin-1-ium-4-carboxylate
PubChem CID8754658
Molecular FormulaC12H19N2O3+
Molecular Weight239.29 g/mol
Exact Mass239.14
IUPAC Namemethyl 1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperidin-1-ium-4-carboxylate
SMILESC#CCNC(=O)C[NH+]1CCC(C(=O)OC)CC1
InChIInChI=1S/C12H18N2O3/c1-3-6-13-11(15)9-14-7-4-10(5-8-14)12(16)17-2/h1,10H,4-9H2,2H3,(H,13,15)/p+1
InChIKeyDPLIWDIUWBEXCX-UHFFFAOYSA-O
XLogP-1.80
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 5-1.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8741890
methyl 1-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]piperidin-1-ium-4-carboxylate
CID 8741883
methyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742170
methyl 1-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]piperidin-1-ium-4-carboxylate
CID 8001387
methyl 1-[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8754516
methyl 1-[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742013
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-prop-2-ynylacetamide
CID 8786631
methyl 1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide
CID 111253226
methyl 1-[2-(3-bromo-4-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8741932
methyl 1-[2-(2-methylsulfonylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8754732
methyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8741823
methyl 1-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742588

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperidin-1-ium-4-carboxylate (CID 8754658) is methyl 1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperidin-1-ium-4-carboxylate is C#CCNC(=O)C[NH+]1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is DPLIWDIUWBEXCX-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H18N2O3/c1-3-6-13-11(15)9-14-7-4-10(5-8-14)12(16)17-2/h1,10H,4-9H2,2H3,(H,13,15)/p+1.
What are the key properties of methyl 1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperidin-1-ium-4-carboxylate?
methyl 1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 239.29 g/mol, XLogP of -1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8754658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).