ethane;methane;1-[(1S,4S)-5-propyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one

C14H30N2O — CID 166155117

IUPACethane;methane;1-[(1S,4S)-5-propyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one
SMILESC.CC.CCCN1C[C@@H]2C[C@H]1CN2C(=O)CC
InChIInChI=1S/C11H20N2O.C2H6.CH4/c1-3-5-12-7-10-6-9(12)8-13(10)11(14)4-2;1-2;/h9-10H,3-8H2,1-2H3;1-2H3;1H4/t9-,10-;;/m0../s1
InChIKeyGAACOGISGBVAJB-BZDVOYDHSA-N
MW242.41 g/mol
LogP2.75
Rot. Bonds3

About ethane;methane;1-[(1S,4S)-5-propyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one

ethane;methane;1-[(1S,4S)-5-propyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one (PubChem CID 166155117) has the molecular formula C14H30N2O and a molecular weight of 242.41 g/mol. Its IUPAC name is ethane;methane;1-[(1S,4S)-5-propyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one.

Molecular Properties

Compound Nameethane;methane;1-[(1S,4S)-5-propyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one
PubChem CID166155117
Molecular FormulaC14H30N2O
Molecular Weight242.41 g/mol
Exact Mass242.24
IUPAC Nameethane;methane;1-[(1S,4S)-5-propyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one
SMILESC.CC.CCCN1C[C@@H]2C[C@H]1CN2C(=O)CC
InChIInChI=1S/C11H20N2O.C2H6.CH4/c1-3-5-12-7-10-6-9(12)8-13(10)11(14)4-2;1-2;/h9-10H,3-8H2,1-2H3;1-2H3;1H4/t9-,10-;;/m0../s1
InChIKeyGAACOGISGBVAJB-BZDVOYDHSA-N
XLogP2.75
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;methane;1-[(1S,4S)-5-propyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one?
The IUPAC name of ethane;methane;1-[(1S,4S)-5-propyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one (CID 166155117) is ethane;methane;1-[(1S,4S)-5-propyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one.
What is the SMILES notation for ethane;methane;1-[(1S,4S)-5-propyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one?
The canonical SMILES for ethane;methane;1-[(1S,4S)-5-propyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one is C.CC.CCCN1C[C@@H]2C[C@H]1CN2C(=O)CC.
What is the InChIKey of ethane;methane;1-[(1S,4S)-5-propyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one?
The InChIKey is GAACOGISGBVAJB-BZDVOYDHSA-N. The full InChI is InChI=1S/C11H20N2O.C2H6.CH4/c1-3-5-12-7-10-6-9(12)8-13(10)11(14)4-2;1-2;/h9-10H,3-8H2,1-2H3;1-2H3;1H4/t9-,10-;;/m0../s1.
What are the key properties of ethane;methane;1-[(1S,4S)-5-propyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one?
ethane;methane;1-[(1S,4S)-5-propyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one has a molecular weight of 242.41 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;1-[(1S,4S)-5-propyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one is sourced from PubChem (CID 166155117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).