propan-2-yl 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

C18H21NO4 — CID 2179450

IUPACpropan-2-yl 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
SMILESCC(C)OC(=O)c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1
InChIInChI=1S/C18H21NO4/c1-11(2)23-18(22)12-7-9-13(10-8-12)19-16(20)14-5-3-4-6-15(14)17(19)21/h7-11,14-15H,3-6H2,1-2H3/t14-,15-/m0/s1
InChIKeyTVQQREPZLLQQMU-GJZGRUSLSA-N
MW315.37 g/mol
LogP2.93
Rot. Bonds3

About propan-2-yl 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

propan-2-yl 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (PubChem CID 2179450) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is propan-2-yl 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
PubChem CID2179450
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namepropan-2-yl 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
SMILESCC(C)OC(=O)c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1
InChIInChI=1S/C18H21NO4/c1-11(2)23-18(22)12-7-9-13(10-8-12)19-16(20)14-5-3-4-6-15(14)17(19)21/h7-11,14-15H,3-6H2,1-2H3/t14-,15-/m0/s1
InChIKeyTVQQREPZLLQQMU-GJZGRUSLSA-N
XLogP2.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propan-2-yl 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-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

propan-2-yl 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2179451
butyl 4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7040384
(3aS,7aR)-2-[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2292312
(3aR,7aR)-2-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7375675
(3aR,7aS)-2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7659267
(3aS,7aS)-2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7659268
[(1S)-1-phenylethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 92517214
[(1R)-1-phenylethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 27210030
[2-(4-bromophenyl)-2-oxoethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7014559
(3aS,7aS)-2-[4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11892042
(3aR,7aR)-2-(4-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7035661
(3aR,7aR)-2-[4-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124766153

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The IUPAC name of propan-2-yl 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (CID 2179450) is propan-2-yl 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.
What is the SMILES notation for propan-2-yl 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The canonical SMILES for propan-2-yl 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is CC(C)OC(=O)c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1.
What is the InChIKey of propan-2-yl 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The InChIKey is TVQQREPZLLQQMU-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H21NO4/c1-11(2)23-18(22)12-7-9-13(10-8-12)19-16(20)14-5-3-4-6-15(14)17(19)21/h7-11,14-15H,3-6H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of propan-2-yl 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
propan-2-yl 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate has a molecular weight of 315.37 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 2179450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).