5-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid

C17H30N2O3 — CID 11943350

IUPAC5-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC[C@H]1CN2CC[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-MELADBBJSA-N
MW310.44 g/mol
LogP2.11
Rot. Bonds7

About 5-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid

5-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 11943350) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is 5-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID11943350
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Name5-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC[C@H]1CN2CC[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-MELADBBJSA-N
XLogP2.11
TPSA69.64 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 ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid (CID 11943350) is 5-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid is CC[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)CC(C)(C)CC(=O)O.
What is the InChIKey of 5-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is ZEKJVLSZMQWMDZ-MELADBBJSA-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,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid?
5-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 310.44 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 11943350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).