5-[[(2R,4R,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoate

C17H30N2O3 — CID 21175388

IUPAC5-[[(2R,4R,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoate
SMILESCC[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2CNC(=O)CC(C)(C)CC(=O)[O-]
InChIInChI=1S/C17H30N2O3/c1-4-12-11-19-6-5-13(12)7-14(19)10-18-15(20)8-17(2,3)9-16(21)22/h12-14H,4-11H2,1-3H3,(H,18,20)(H,21,22)/t12-,13+,14+/m0/s1
InChIKeyZEKJVLSZMQWMDZ-BFHYXJOUSA-N
MW310.44 g/mol
LogP-0.64
Rot. Bonds7

About 5-[[(2R,4R,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoate

5-[[(2R,4R,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoate (PubChem CID 21175388) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is 5-[[(2R,4R,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoate.

Molecular Properties

Compound Name5-[[(2R,4R,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoate
PubChem CID21175388
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Name5-[[(2R,4R,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoate
SMILESCC[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2CNC(=O)CC(C)(C)CC(=O)[O-]
InChIInChI=1S/C17H30N2O3/c1-4-12-11-19-6-5-13(12)7-14(19)10-18-15(20)8-17(2,3)9-16(21)22/h12-14H,4-11H2,1-3H3,(H,18,20)(H,21,22)/t12-,13+,14+/m0/s1
InChIKeyZEKJVLSZMQWMDZ-BFHYXJOUSA-N
XLogP-0.64
TPSA73.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,4R,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoate?
The IUPAC name of 5-[[(2R,4R,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoate (CID 21175388) is 5-[[(2R,4R,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoate.
What is the SMILES notation for 5-[[(2R,4R,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoate?
The canonical SMILES for 5-[[(2R,4R,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoate is CC[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2CNC(=O)CC(C)(C)CC(=O)[O-].
What is the InChIKey of 5-[[(2R,4R,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoate?
The InChIKey is ZEKJVLSZMQWMDZ-BFHYXJOUSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-4-12-11-19-6-5-13(12)7-14(19)10-18-15(20)8-17(2,3)9-16(21)22/h12-14H,4-11H2,1-3H3,(H,18,20)(H,21,22)/t12-,13+,14+/m0/s1.
What are the key properties of 5-[[(2R,4R,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoate?
5-[[(2R,4R,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoate has a molecular weight of 310.44 g/mol, XLogP of -0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,4R,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoate is sourced from PubChem (CID 21175388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).