methyl 4-[[(3aR,7aS)-4-tert-butyl-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]methyl]benzoate

C21H25NO5 — CID 11090015

IUPACmethyl 4-[[(3aR,7aS)-4-tert-butyl-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)[C@H]3CC(=O)CC(C(C)(C)C)[C@H]3C2=O)cc1
InChIInChI=1S/C21H25NO5/c1-21(2,3)16-10-14(23)9-15-17(16)19(25)22(18(15)24)11-12-5-7-13(8-6-12)20(26)27-4/h5-8,15-17H,9-11H2,1-4H3/t15-,16?,17-/m0/s1
InChIKeyDTDBIVSFMXHKBP-QRFGZVGRSA-N
MW371.43 g/mol
LogP2.60
Rot. Bonds3

About methyl 4-[[(3aR,7aS)-4-tert-butyl-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]methyl]benzoate

methyl 4-[[(3aR,7aS)-4-tert-butyl-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]methyl]benzoate (PubChem CID 11090015) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is methyl 4-[[(3aR,7aS)-4-tert-butyl-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3aR,7aS)-4-tert-butyl-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]methyl]benzoate
PubChem CID11090015
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Namemethyl 4-[[(3aR,7aS)-4-tert-butyl-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)[C@H]3CC(=O)CC(C(C)(C)C)[C@H]3C2=O)cc1
InChIInChI=1S/C21H25NO5/c1-21(2,3)16-10-14(23)9-15-17(16)19(25)22(18(15)24)11-12-5-7-13(8-6-12)20(26)27-4/h5-8,15-17H,9-11H2,1-4H3/t15-,16?,17-/m0/s1
InChIKeyDTDBIVSFMXHKBP-QRFGZVGRSA-N
XLogP2.60
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[(3aR,7aS)-4-tert-butyl-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]methyl]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

methyl 4-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]benzoate
CID 114512769
methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate
CID 102121064
methyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 17047028
methyl 4-[(5-amino-2,3-dioxoindol-1-yl)methyl]benzoate
CID 155669339
methyl 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzoate
CID 28942654
methyl 4-[[5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methylphenyl]sulfonylamino]benzoate
CID 98226714
methyl 4-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzoate
CID 124570084
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
4-[[(5R)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 7162225
methyl 4-[[4-(4-ethylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate
CID 42847260
methyl 4-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxymethyl]benzoate
CID 46516650
methyl 4-[(4-benzyl-2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 4601141

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3aR,7aS)-4-tert-butyl-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(3aR,7aS)-4-tert-butyl-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]methyl]benzoate (CID 11090015) is methyl 4-[[(3aR,7aS)-4-tert-butyl-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3aR,7aS)-4-tert-butyl-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3aR,7aS)-4-tert-butyl-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)[C@H]3CC(=O)CC(C(C)(C)C)[C@H]3C2=O)cc1.
What is the InChIKey of methyl 4-[[(3aR,7aS)-4-tert-butyl-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]methyl]benzoate?
The InChIKey is DTDBIVSFMXHKBP-QRFGZVGRSA-N. The full InChI is InChI=1S/C21H25NO5/c1-21(2,3)16-10-14(23)9-15-17(16)19(25)22(18(15)24)11-12-5-7-13(8-6-12)20(26)27-4/h5-8,15-17H,9-11H2,1-4H3/t15-,16?,17-/m0/s1.
What are the key properties of methyl 4-[[(3aR,7aS)-4-tert-butyl-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]methyl]benzoate?
methyl 4-[[(3aR,7aS)-4-tert-butyl-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]methyl]benzoate has a molecular weight of 371.43 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3aR,7aS)-4-tert-butyl-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]methyl]benzoate is sourced from PubChem (CID 11090015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).