(1S,5R)-8-methyl-2-pentyl-8-azabicyclo[3.2.1]octan-3-one

C13H23NO — CID 102234244

IUPAC(1S,5R)-8-methyl-2-pentyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCCCCCC1C(=O)C[C@H]2CC[C@@H]1N2C
InChIInChI=1S/C13H23NO/c1-3-4-5-6-11-12-8-7-10(14(12)2)9-13(11)15/h10-12H,3-9H2,1-2H3/t10-,11?,12+/m1/s1
InChIKeySNRJWCNQPQJDII-LWALXPGCSA-N
MW209.33 g/mol
LogP2.62
Rot. Bonds4

About (1S,5R)-8-methyl-2-pentyl-8-azabicyclo[3.2.1]octan-3-one

(1S,5R)-8-methyl-2-pentyl-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 102234244) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is (1S,5R)-8-methyl-2-pentyl-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1S,5R)-8-methyl-2-pentyl-8-azabicyclo[3.2.1]octan-3-one
PubChem CID102234244
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name(1S,5R)-8-methyl-2-pentyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCCCCCC1C(=O)C[C@H]2CC[C@@H]1N2C
InChIInChI=1S/C13H23NO/c1-3-4-5-6-11-12-8-7-10(14(12)2)9-13(11)15/h10-12H,3-9H2,1-2H3/t10-,11?,12+/m1/s1
InChIKeySNRJWCNQPQJDII-LWALXPGCSA-N
XLogP2.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-methyl-2-pentyl-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1S,5R)-8-methyl-2-pentyl-8-azabicyclo[3.2.1]octan-3-one (CID 102234244) is (1S,5R)-8-methyl-2-pentyl-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1S,5R)-8-methyl-2-pentyl-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1S,5R)-8-methyl-2-pentyl-8-azabicyclo[3.2.1]octan-3-one is CCCCCC1C(=O)C[C@H]2CC[C@@H]1N2C.
What is the InChIKey of (1S,5R)-8-methyl-2-pentyl-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is SNRJWCNQPQJDII-LWALXPGCSA-N. The full InChI is InChI=1S/C13H23NO/c1-3-4-5-6-11-12-8-7-10(14(12)2)9-13(11)15/h10-12H,3-9H2,1-2H3/t10-,11?,12+/m1/s1.
What are the key properties of (1S,5R)-8-methyl-2-pentyl-8-azabicyclo[3.2.1]octan-3-one?
(1S,5R)-8-methyl-2-pentyl-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 209.33 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-methyl-2-pentyl-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 102234244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).