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

C17H21NO2 — CID 21139289

IUPAC(1R,5R)-1,8,8-trimethyl-3-(2-methylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCc1ccccc1N1C(=O)[C@@H]2CC[C@@](C)(C1=O)C2(C)C
InChIInChI=1S/C17H21NO2/c1-11-7-5-6-8-13(11)18-14(19)12-9-10-17(4,15(18)20)16(12,2)3/h5-8,12H,9-10H2,1-4H3/t12-,17-/m0/s1
InChIKeyRSPVWGQFXBRKRG-SJCJKPOMSA-N
MW271.36 g/mol
LogP3.31
Rot. Bonds1

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

(1R,5R)-1,8,8-trimethyl-3-(2-methylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 21139289) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (1R,5R)-1,8,8-trimethyl-3-(2-methylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1R,5R)-1,8,8-trimethyl-3-(2-methylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID21139289
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(1R,5R)-1,8,8-trimethyl-3-(2-methylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCc1ccccc1N1C(=O)[C@@H]2CC[C@@](C)(C1=O)C2(C)C
InChIInChI=1S/C17H21NO2/c1-11-7-5-6-8-13(11)18-14(19)12-9-10-17(4,15(18)20)16(12,2)3/h5-8,12H,9-10H2,1-4H3/t12-,17-/m0/s1
InChIKeyRSPVWGQFXBRKRG-SJCJKPOMSA-N
XLogP3.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-1,8,8-trimethyl-3-(2-methylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1R,5R)-1,8,8-trimethyl-3-(2-methylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione (CID 21139289) is (1R,5R)-1,8,8-trimethyl-3-(2-methylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1R,5R)-1,8,8-trimethyl-3-(2-methylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1R,5R)-1,8,8-trimethyl-3-(2-methylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione is Cc1ccccc1N1C(=O)[C@@H]2CC[C@@](C)(C1=O)C2(C)C.
What is the InChIKey of (1R,5R)-1,8,8-trimethyl-3-(2-methylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is RSPVWGQFXBRKRG-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H21NO2/c1-11-7-5-6-8-13(11)18-14(19)12-9-10-17(4,15(18)20)16(12,2)3/h5-8,12H,9-10H2,1-4H3/t12-,17-/m0/s1.
What are the key properties of (1R,5R)-1,8,8-trimethyl-3-(2-methylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
(1R,5R)-1,8,8-trimethyl-3-(2-methylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 271.36 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-1,8,8-trimethyl-3-(2-methylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 21139289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).