ethane;1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pentan-1-one

C17H34N2O — CID 166118603

IUPACethane;1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pentan-1-one
SMILESCC.CCCCC(=O)N1C[C@H]2CC[C@@H](C1)N2CC(C)C
InChIInChI=1S/C15H28N2O.C2H6/c1-4-5-6-15(18)16-10-13-7-8-14(11-16)17(13)9-12(2)3;1-2/h12-14H,4-11H2,1-3H3;1-2H3/t13-,14+;
InChIKeySOBCUWILCFAWDB-KAECKJJSSA-N
MW282.47 g/mol
LogP3.53
Rot. Bonds5

About ethane;1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pentan-1-one

ethane;1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pentan-1-one (PubChem CID 166118603) has the molecular formula C17H34N2O and a molecular weight of 282.47 g/mol. Its IUPAC name is ethane;1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pentan-1-one.

Molecular Properties

Compound Nameethane;1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pentan-1-one
PubChem CID166118603
Molecular FormulaC17H34N2O
Molecular Weight282.47 g/mol
Exact Mass282.27
IUPAC Nameethane;1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pentan-1-one
SMILESCC.CCCCC(=O)N1C[C@H]2CC[C@@H](C1)N2CC(C)C
InChIInChI=1S/C15H28N2O.C2H6/c1-4-5-6-15(18)16-10-13-7-8-14(11-16)17(13)9-12(2)3;1-2/h12-14H,4-11H2,1-3H3;1-2H3/t13-,14+;
InChIKeySOBCUWILCFAWDB-KAECKJJSSA-N
XLogP3.53
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.47
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethane;1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pentan-1-one?
The IUPAC name of ethane;1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pentan-1-one (CID 166118603) is ethane;1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pentan-1-one.
What is the SMILES notation for ethane;1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pentan-1-one?
The canonical SMILES for ethane;1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pentan-1-one is CC.CCCCC(=O)N1C[C@H]2CC[C@@H](C1)N2CC(C)C.
What is the InChIKey of ethane;1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pentan-1-one?
The InChIKey is SOBCUWILCFAWDB-KAECKJJSSA-N. The full InChI is InChI=1S/C15H28N2O.C2H6/c1-4-5-6-15(18)16-10-13-7-8-14(11-16)17(13)9-12(2)3;1-2/h12-14H,4-11H2,1-3H3;1-2H3/t13-,14+;.
What are the key properties of ethane;1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pentan-1-one?
ethane;1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pentan-1-one has a molecular weight of 282.47 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pentan-1-one is sourced from PubChem (CID 166118603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).