(1R,5S)-3-hexyl-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione

C16H27NO2 — CID 146680975

IUPAC(1R,5S)-3-hexyl-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCCCCCCN1C(=O)[C@H]2CC[C@@](C)(C1=O)C2(C)C
InChIInChI=1S/C16H27NO2/c1-5-6-7-8-11-17-13(18)12-9-10-16(4,14(17)19)15(12,2)3/h12H,5-11H2,1-4H3/t12-,16+/m1/s1
InChIKeyIFPXQNJYEZMQFG-WBMJQRKESA-N
MW265.40 g/mol
LogP3.38
Rot. Bonds5

About (1R,5S)-3-hexyl-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione

(1R,5S)-3-hexyl-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 146680975) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is (1R,5S)-3-hexyl-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1R,5S)-3-hexyl-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID146680975
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name(1R,5S)-3-hexyl-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCCCCCCN1C(=O)[C@H]2CC[C@@](C)(C1=O)C2(C)C
InChIInChI=1S/C16H27NO2/c1-5-6-7-8-11-17-13(18)12-9-10-16(4,14(17)19)15(12,2)3/h12H,5-11H2,1-4H3/t12-,16+/m1/s1
InChIKeyIFPXQNJYEZMQFG-WBMJQRKESA-N
XLogP3.38
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-hexyl-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1R,5S)-3-hexyl-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione (CID 146680975) is (1R,5S)-3-hexyl-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1R,5S)-3-hexyl-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1R,5S)-3-hexyl-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione is CCCCCCN1C(=O)[C@H]2CC[C@@](C)(C1=O)C2(C)C.
What is the InChIKey of (1R,5S)-3-hexyl-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is IFPXQNJYEZMQFG-WBMJQRKESA-N. The full InChI is InChI=1S/C16H27NO2/c1-5-6-7-8-11-17-13(18)12-9-10-16(4,14(17)19)15(12,2)3/h12H,5-11H2,1-4H3/t12-,16+/m1/s1.
What are the key properties of (1R,5S)-3-hexyl-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
(1R,5S)-3-hexyl-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 265.40 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-hexyl-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 146680975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).