[(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate

C24H30N2O4 — CID 102332622

IUPAC[(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESC=C1[C@@H]2CCC[C@@]1(COC(=O)c1ccccc1N1C(=O)C[C@H](C)C1=O)CN(CC)C2
InChIInChI=1S/C24H30N2O4/c1-4-25-13-18-8-7-11-24(14-25,17(18)3)15-30-23(29)19-9-5-6-10-20(19)26-21(27)12-16(2)22(26)28/h5-6,9-10,16,18H,3-4,7-8,11-15H2,1-2H3/t16-,18+,24-/m0/s1
InChIKeyZVRSNKJONSXPDR-GXYVPTEVSA-N
MW410.51 g/mol
LogP3.42
Rot. Bonds5

About [(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate

[(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 102332622) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is [(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name[(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID102332622
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name[(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESC=C1[C@@H]2CCC[C@@]1(COC(=O)c1ccccc1N1C(=O)C[C@H](C)C1=O)CN(CC)C2
InChIInChI=1S/C24H30N2O4/c1-4-25-13-18-8-7-11-24(14-25,17(18)3)15-30-23(29)19-9-5-6-10-20(19)26-21(27)12-16(2)22(26)28/h5-6,9-10,16,18H,3-4,7-8,11-15H2,1-2H3/t16-,18+,24-/m0/s1
InChIKeyZVRSNKJONSXPDR-GXYVPTEVSA-N
XLogP3.42
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate 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

(1-ethylpiperidin-3-yl)methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 134865858
[(1R,5R,9E)-9-[(2-chlorophenyl)methylidene]-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 102425334
[(1S,4R,7S,8S,9S)-3-ethyl-9-methoxy-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 10623606
(1-ethylpiperidin-4-yl) 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 134866440
(1-methylpiperidin-2-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 101369720
[1-[5-(4-methoxyphenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 57392655
pyridin-3-ylmethyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 10592050
(3-ethyl-8,12,14,17-tetramethoxy-16-oxo-3-azahexacyclo[7.6.3.110,13.01,11.02,9.05,18]nonadecan-5-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 163040152
(8-ethyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.3.1.02,6]undecan-10-yl) 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 57397987
[1-[5-(3,4-dichlorophenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 57392656
[(2R,3R,4S,5S,6S,8R,13S,17R,18S)-11-ethyl-4,8,9-trihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 24884095
[(1R,2R,3R,4S,5R,6S,8R,9S,13S,16S)-11-ethyl-8,9-dihydroxy-4,6,18-trimethoxy-16-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 162077182

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of [(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 102332622) is [(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for [(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for [(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate is C=C1[C@@H]2CCC[C@@]1(COC(=O)c1ccccc1N1C(=O)C[C@H](C)C1=O)CN(CC)C2.
What is the InChIKey of [(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is ZVRSNKJONSXPDR-GXYVPTEVSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-4-25-13-18-8-7-11-24(14-25,17(18)3)15-30-23(29)19-9-5-6-10-20(19)26-21(27)12-16(2)22(26)28/h5-6,9-10,16,18H,3-4,7-8,11-15H2,1-2H3/t16-,18+,24-/m0/s1.
What are the key properties of [(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate?
[(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 410.51 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 102332622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).