(1R,5S)-3-benzyl-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid

C19H23NO4 — CID 10892834

IUPAC(1R,5S)-3-benzyl-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
SMILESCC1(C(=O)O)C[C@@]2(C)C[C@@](C)(C1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C19H23NO4/c1-17-10-18(2,12-19(3,11-17)16(23)24)15(22)20(14(17)21)9-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,23,24)/t17-,18+,19?
InChIKeyPSEBBIMIUSMTEM-DFNIBXOVSA-N
MW329.40 g/mol
LogP2.84
Rot. Bonds3

About (1R,5S)-3-benzyl-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid

(1R,5S)-3-benzyl-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid (PubChem CID 10892834) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (1R,5S)-3-benzyl-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-benzyl-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
PubChem CID10892834
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(1R,5S)-3-benzyl-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
SMILESCC1(C(=O)O)C[C@@]2(C)C[C@@](C)(C1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C19H23NO4/c1-17-10-18(2,12-19(3,11-17)16(23)24)15(22)20(14(17)21)9-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,23,24)/t17-,18+,19?
InChIKeyPSEBBIMIUSMTEM-DFNIBXOVSA-N
XLogP2.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,5S)-3-benzyl-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid 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 (1R,5S)-3-benzyl-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The IUPAC name of (1R,5S)-3-benzyl-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid (CID 10892834) is (1R,5S)-3-benzyl-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid.
What is the SMILES notation for (1R,5S)-3-benzyl-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The canonical SMILES for (1R,5S)-3-benzyl-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid is CC1(C(=O)O)C[C@@]2(C)C[C@@](C)(C1)C(=O)N(Cc1ccccc1)C2=O.
What is the InChIKey of (1R,5S)-3-benzyl-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The InChIKey is PSEBBIMIUSMTEM-DFNIBXOVSA-N. The full InChI is InChI=1S/C19H23NO4/c1-17-10-18(2,12-19(3,11-17)16(23)24)15(22)20(14(17)21)9-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,23,24)/t17-,18+,19?.
What are the key properties of (1R,5S)-3-benzyl-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid?
(1R,5S)-3-benzyl-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-benzyl-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid is sourced from PubChem (CID 10892834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).