N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3,3-dimethylbutanamide

C16H28N2O — CID 40779435

IUPACN-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3,3-dimethylbutanamide
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)CC(C)(C)C
InChIInChI=1S/C16H28N2O/c1-5-12-11-18-7-6-13(12)8-14(18)10-17-15(19)9-16(2,3)4/h5,12-14H,1,6-11H2,2-4H3,(H,17,19)/t12-,13-,14+/m0/s1
InChIKeyNNKRBQBOCNRMGN-MELADBBJSA-N
MW264.41 g/mol
LogP2.44
Rot. Bonds4

About N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3,3-dimethylbutanamide

N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3,3-dimethylbutanamide (PubChem CID 40779435) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3,3-dimethylbutanamide
PubChem CID40779435
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC NameN-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3,3-dimethylbutanamide
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)CC(C)(C)C
InChIInChI=1S/C16H28N2O/c1-5-12-11-18-7-6-13(12)8-14(18)10-17-15(19)9-16(2,3)4/h5,12-14H,1,6-11H2,2-4H3,(H,17,19)/t12-,13-,14+/m0/s1
InChIKeyNNKRBQBOCNRMGN-MELADBBJSA-N
XLogP2.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3,3-dimethylbutanamide (CID 40779435) is N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3,3-dimethylbutanamide is C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)CC(C)(C)C.
What is the InChIKey of N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3,3-dimethylbutanamide?
The InChIKey is NNKRBQBOCNRMGN-MELADBBJSA-N. The full InChI is InChI=1S/C16H28N2O/c1-5-12-11-18-7-6-13(12)8-14(18)10-17-15(19)9-16(2,3)4/h5,12-14H,1,6-11H2,2-4H3,(H,17,19)/t12-,13-,14+/m0/s1.
What are the key properties of N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3,3-dimethylbutanamide?
N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3,3-dimethylbutanamide has a molecular weight of 264.41 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 40779435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).