2-tert-butyl-1,3-dioxo-N-[2-(oxolane-2-carbonylamino)ethyl]isoindole-5-carboxamide

C20H25N3O5 — CID 108540445

IUPAC2-tert-butyl-1,3-dioxo-N-[2-(oxolane-2-carbonylamino)ethyl]isoindole-5-carboxamide
SMILESCC(C)(C)N1C(=O)c2ccc(C(=O)NCCNC(=O)C3CCCO3)cc2C1=O
InChIInChI=1S/C20H25N3O5/c1-20(2,3)23-18(26)13-7-6-12(11-14(13)19(23)27)16(24)21-8-9-22-17(25)15-5-4-10-28-15/h6-7,11,15H,4-5,8-10H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyIAQHUTVQHFVKJW-UHFFFAOYSA-N
MW387.44 g/mol
LogP1.11
Rot. Bonds5

About 2-tert-butyl-1,3-dioxo-N-[2-(oxolane-2-carbonylamino)ethyl]isoindole-5-carboxamide

2-tert-butyl-1,3-dioxo-N-[2-(oxolane-2-carbonylamino)ethyl]isoindole-5-carboxamide (PubChem CID 108540445) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-tert-butyl-1,3-dioxo-N-[2-(oxolane-2-carbonylamino)ethyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-1,3-dioxo-N-[2-(oxolane-2-carbonylamino)ethyl]isoindole-5-carboxamide
PubChem CID108540445
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name2-tert-butyl-1,3-dioxo-N-[2-(oxolane-2-carbonylamino)ethyl]isoindole-5-carboxamide
SMILESCC(C)(C)N1C(=O)c2ccc(C(=O)NCCNC(=O)C3CCCO3)cc2C1=O
InChIInChI=1S/C20H25N3O5/c1-20(2,3)23-18(26)13-7-6-12(11-14(13)19(23)27)16(24)21-8-9-22-17(25)15-5-4-10-28-15/h6-7,11,15H,4-5,8-10H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyIAQHUTVQHFVKJW-UHFFFAOYSA-N
XLogP1.11
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-N-[2-[(3,4-dimethylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108540464
2-tert-butyl-1,3-dioxo-N-[2-(propanoylamino)ethyl]isoindole-5-carboxamide
CID 108540454
N-(3,3-dimethylbutyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55656269
N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119501013
N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide
CID 108540436
N-[2-[(2-benzamidoacetyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide
CID 108539258
N-[2-[[4-(dimethylamino)benzoyl]amino]ethyl]oxolane-2-carboxamide
CID 108542472
N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
CID 119501012
N-(2-amino-2-methylpropyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119626953
N-[2-[[4-[(3,4-dimethylbenzoyl)amino]benzoyl]amino]ethyl]oxolane-2-carboxamide
CID 121062664
N-[2-[(3-methoxybenzoyl)amino]ethyl]oxolane-2-carboxamide
CID 42944644
2-tert-butyl-N-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108538828

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-dioxo-N-[2-(oxolane-2-carbonylamino)ethyl]isoindole-5-carboxamide?
The IUPAC name of 2-tert-butyl-1,3-dioxo-N-[2-(oxolane-2-carbonylamino)ethyl]isoindole-5-carboxamide (CID 108540445) is 2-tert-butyl-1,3-dioxo-N-[2-(oxolane-2-carbonylamino)ethyl]isoindole-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-1,3-dioxo-N-[2-(oxolane-2-carbonylamino)ethyl]isoindole-5-carboxamide?
The canonical SMILES for 2-tert-butyl-1,3-dioxo-N-[2-(oxolane-2-carbonylamino)ethyl]isoindole-5-carboxamide is CC(C)(C)N1C(=O)c2ccc(C(=O)NCCNC(=O)C3CCCO3)cc2C1=O.
What is the InChIKey of 2-tert-butyl-1,3-dioxo-N-[2-(oxolane-2-carbonylamino)ethyl]isoindole-5-carboxamide?
The InChIKey is IAQHUTVQHFVKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-20(2,3)23-18(26)13-7-6-12(11-14(13)19(23)27)16(24)21-8-9-22-17(25)15-5-4-10-28-15/h6-7,11,15H,4-5,8-10H2,1-3H3,(H,21,24)(H,22,25).
What are the key properties of 2-tert-butyl-1,3-dioxo-N-[2-(oxolane-2-carbonylamino)ethyl]isoindole-5-carboxamide?
2-tert-butyl-1,3-dioxo-N-[2-(oxolane-2-carbonylamino)ethyl]isoindole-5-carboxamide has a molecular weight of 387.44 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3-dioxo-N-[2-(oxolane-2-carbonylamino)ethyl]isoindole-5-carboxamide is sourced from PubChem (CID 108540445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).