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

C17H21NO3 — CID 23309112

IUPAC(1S,5S)-3-(4-methoxyphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCOc1ccc(N2C(=O)[C@H]3CC[C@](C)(C2=O)C3(C)C)cc1
InChIInChI=1S/C17H21NO3/c1-16(2)13-9-10-17(16,3)15(20)18(14(13)19)11-5-7-12(21-4)8-6-11/h5-8,13H,9-10H2,1-4H3/t13-,17-/m1/s1
InChIKeyHDGVRCKWJSVBAY-CXAGYDPISA-N
MW287.36 g/mol
LogP3.01
Rot. Bonds2

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

(1S,5S)-3-(4-methoxyphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 23309112) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (1S,5S)-3-(4-methoxyphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1S,5S)-3-(4-methoxyphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID23309112
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(1S,5S)-3-(4-methoxyphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCOc1ccc(N2C(=O)[C@H]3CC[C@](C)(C2=O)C3(C)C)cc1
InChIInChI=1S/C17H21NO3/c1-16(2)13-9-10-17(16,3)15(20)18(14(13)19)11-5-7-12(21-4)8-6-11/h5-8,13H,9-10H2,1-4H3/t13-,17-/m1/s1
InChIKeyHDGVRCKWJSVBAY-CXAGYDPISA-N
XLogP3.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5S)-3-(4-methoxyphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione with MolForge

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

Launch Full Analysis

Related Compounds

(1S,5R)-1,8,8-trimethyl-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 2190599
(1R,5R)-1,8,8-trimethyl-3-(2-methylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 21139289
(5S)-3-(4-methoxyphenyl)-5-methyl-2-sulfanylideneimidazolidin-4-one
CID 7129164
(1S,5S)-1,8,8-trimethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 18313500
(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(E)-(4-methoxyphenyl)methylideneamino]carbamodithioate
CID 21157534
(1R,5R)-1,8,8-trimethyl-3-(5-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 98153705
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124775903
2-(4-methoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3577375
(3R)-3-(cyclopropylamino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 822055
1-(4-methoxyphenyl)-3-methyl-3,4-dihydroquinoxalin-2-one
CID 4963344
(3S)-1-(4-methoxyphenyl)-3-[4-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1070802
(3S)-1-(4-methoxyphenyl)-3-propan-2-ylpyrrolidine-2,5-dione
CID 102380691

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-(4-methoxyphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1S,5S)-3-(4-methoxyphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione (CID 23309112) is (1S,5S)-3-(4-methoxyphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1S,5S)-3-(4-methoxyphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1S,5S)-3-(4-methoxyphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione is COc1ccc(N2C(=O)[C@H]3CC[C@](C)(C2=O)C3(C)C)cc1.
What is the InChIKey of (1S,5S)-3-(4-methoxyphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is HDGVRCKWJSVBAY-CXAGYDPISA-N. The full InChI is InChI=1S/C17H21NO3/c1-16(2)13-9-10-17(16,3)15(20)18(14(13)19)11-5-7-12(21-4)8-6-11/h5-8,13H,9-10H2,1-4H3/t13-,17-/m1/s1.
What are the key properties of (1S,5S)-3-(4-methoxyphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
(1S,5S)-3-(4-methoxyphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 287.36 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-(4-methoxyphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 23309112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).