4-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-4-oxobutanoic acid

C14H20N2O3 — CID 73149528

IUPAC4-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-4-oxobutanoic acid
SMILESC#CC1CN2CCC1CC2CNC(=O)CCC(=O)O
InChIInChI=1S/C14H20N2O3/c1-2-10-9-16-6-5-11(10)7-12(16)8-15-13(17)3-4-14(18)19/h1,10-12H,3-9H2,(H,15,17)(H,18,19)
InChIKeyLFBICNHNPNVUNG-UHFFFAOYSA-N
MW264.32 g/mol
LogP0.31
Rot. Bonds5

About 4-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-4-oxobutanoic acid

4-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-4-oxobutanoic acid (PubChem CID 73149528) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-4-oxobutanoic acid
PubChem CID73149528
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name4-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-4-oxobutanoic acid
SMILESC#CC1CN2CCC1CC2CNC(=O)CCC(=O)O
InChIInChI=1S/C14H20N2O3/c1-2-10-9-16-6-5-11(10)7-12(16)8-15-13(17)3-4-14(18)19/h1,10-12H,3-9H2,(H,15,17)(H,18,19)
InChIKeyLFBICNHNPNVUNG-UHFFFAOYSA-N
XLogP0.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.31
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

N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-carboxamide
CID 163009986
N-benzyl-1-[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 162797023
N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide
CID 162797037
1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(4-fluorophenyl)thiourea
CID 73149516
N-[4-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 11943416
N-[[(2R,4R,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 162801133
1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(furan-2-ylmethyl)thiourea
CID 73149518
[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-bromophenyl)carbamate
CID 11943204
N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
CID 162797048
2-[2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 73149452
4-[[5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-4-oxobutanoic acid
CID 74734312
1-(2-bromo-4-methylphenyl)-3-[[(2R,4R,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 162816697

Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-4-oxobutanoic acid (CID 73149528) is 4-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-4-oxobutanoic acid is C#CC1CN2CCC1CC2CNC(=O)CCC(=O)O.
What is the InChIKey of 4-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-4-oxobutanoic acid?
The InChIKey is LFBICNHNPNVUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-2-10-9-16-6-5-11(10)7-12(16)8-15-13(17)3-4-14(18)19/h1,10-12H,3-9H2,(H,15,17)(H,18,19).
What are the key properties of 4-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-4-oxobutanoic acid?
4-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-4-oxobutanoic acid has a molecular weight of 264.32 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 73149528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).