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

C19H23NO4 — CID 7040384

IUPACbutyl 4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
SMILESCCCCOC(=O)c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1
InChIInChI=1S/C19H23NO4/c1-2-3-12-24-19(23)13-8-10-14(11-9-13)20-17(21)15-6-4-5-7-16(15)18(20)22/h8-11,15-16H,2-7,12H2,1H3/t15-,16+
InChIKeyVKSSANFDTDQWMA-IYBDPMFKSA-N
MW329.40 g/mol
LogP3.32
Rot. Bonds5

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

butyl 4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (PubChem CID 7040384) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is butyl 4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.

Molecular Properties

Compound Namebutyl 4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
PubChem CID7040384
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Namebutyl 4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
SMILESCCCCOC(=O)c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1
InChIInChI=1S/C19H23NO4/c1-2-3-12-24-19(23)13-8-10-14(11-9-13)20-17(21)15-6-4-5-7-16(15)18(20)22/h8-11,15-16H,2-7,12H2,1H3/t15-,16+
InChIKeyVKSSANFDTDQWMA-IYBDPMFKSA-N
XLogP3.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate with MolForge

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Related Compounds

butyl 4-[(3aS,5R,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 11880308
butyl 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11881578
butyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 2907659
decyl 4-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 124715274
butyl 4-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98277176
butyl 4-[(3S)-3-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 124821678
butyl 4-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate
CID 2831554
butyl 4-[(4S)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 26684097
ethyl 4-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2176334
propan-2-yl 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2179451
propan-2-yl 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2179450
[2-(4-bromophenyl)-2-oxoethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7014559

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The IUPAC name of butyl 4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (CID 7040384) is butyl 4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.
What is the SMILES notation for butyl 4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The canonical SMILES for butyl 4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is CCCCOC(=O)c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1.
What is the InChIKey of butyl 4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The InChIKey is VKSSANFDTDQWMA-IYBDPMFKSA-N. The full InChI is InChI=1S/C19H23NO4/c1-2-3-12-24-19(23)13-8-10-14(11-9-13)20-17(21)15-6-4-5-7-16(15)18(20)22/h8-11,15-16H,2-7,12H2,1H3/t15-,16+.
What are the key properties of butyl 4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
butyl 4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate has a molecular weight of 329.40 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 7040384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).