2-[1-[2-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]cyclopentyl]acetate

C19H30N2O3 — CID 11943385

IUPAC2-[1-[2-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]cyclopentyl]acetate
SMILESC=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CNC(=O)CC1(CC(=O)[O-])CCCC1
InChIInChI=1S/C19H30N2O3/c1-2-14-13-21-8-5-15(14)9-16(21)12-20-17(22)10-19(11-18(23)24)6-3-4-7-19/h2,14-16H,1,3-13H2,(H,20,22)(H,23,24)/t14-,15-,16+/m0/s1
InChIKeyZGYUSGIGQDEQMQ-HRCADAONSA-N
MW334.46 g/mol
LogP-0.33
Rot. Bonds7

About 2-[1-[2-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]cyclopentyl]acetate

2-[1-[2-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]cyclopentyl]acetate (PubChem CID 11943385) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-[1-[2-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]cyclopentyl]acetate.

Molecular Properties

Compound Name2-[1-[2-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]cyclopentyl]acetate
PubChem CID11943385
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name2-[1-[2-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]cyclopentyl]acetate
SMILESC=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CNC(=O)CC1(CC(=O)[O-])CCCC1
InChIInChI=1S/C19H30N2O3/c1-2-14-13-21-8-5-15(14)9-16(21)12-20-17(22)10-19(11-18(23)24)6-3-4-7-19/h2,14-16H,1,3-13H2,(H,20,22)(H,23,24)/t14-,15-,16+/m0/s1
InChIKeyZGYUSGIGQDEQMQ-HRCADAONSA-N
XLogP-0.33
TPSA73.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]cyclopentyl]acetate?
The IUPAC name of 2-[1-[2-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]cyclopentyl]acetate (CID 11943385) is 2-[1-[2-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]cyclopentyl]acetate.
What is the SMILES notation for 2-[1-[2-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]cyclopentyl]acetate?
The canonical SMILES for 2-[1-[2-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]cyclopentyl]acetate is C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CNC(=O)CC1(CC(=O)[O-])CCCC1.
What is the InChIKey of 2-[1-[2-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]cyclopentyl]acetate?
The InChIKey is ZGYUSGIGQDEQMQ-HRCADAONSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-2-14-13-21-8-5-15(14)9-16(21)12-20-17(22)10-19(11-18(23)24)6-3-4-7-19/h2,14-16H,1,3-13H2,(H,20,22)(H,23,24)/t14-,15-,16+/m0/s1.
What are the key properties of 2-[1-[2-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]cyclopentyl]acetate?
2-[1-[2-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]cyclopentyl]acetate has a molecular weight of 334.46 g/mol, XLogP of -0.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]cyclopentyl]acetate is sourced from PubChem (CID 11943385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).