methyl 1-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)piperidine-3-carboxylate

C20H24N2O5 — CID 108754862

IUPACmethyl 1-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)C1
InChIInChI=1S/C20H24N2O5/c1-20(2,3)22-17(24)14-8-7-12(10-15(14)18(22)25)16(23)21-9-5-6-13(11-21)19(26)27-4/h7-8,10,13H,5-6,9,11H2,1-4H3
InChIKeyXPXNYTLRSLFYBW-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.11
Rot. Bonds2

About methyl 1-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)piperidine-3-carboxylate

methyl 1-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)piperidine-3-carboxylate (PubChem CID 108754862) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is methyl 1-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)piperidine-3-carboxylate
PubChem CID108754862
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Namemethyl 1-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)C1
InChIInChI=1S/C20H24N2O5/c1-20(2,3)22-17(24)14-8-7-12(10-15(14)18(22)25)16(23)21-9-5-6-13(11-21)19(26)27-4/h7-8,10,13H,5-6,9,11H2,1-4H3
InChIKeyXPXNYTLRSLFYBW-UHFFFAOYSA-N
XLogP2.11
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidine-3-carboxylate
CID 108754878
methyl 1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919125
methyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919478
methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 78919310
methyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 56593212
methyl (3S)-1-(4-chloro-3-methylbenzoyl)piperidine-3-carboxylate
CID 103760234
methyl 1-(3-amino-4-methylbenzoyl)piperidine-3-carboxylate
CID 110488213
methyl (3S)-1-(3-bromo-4-methylbenzoyl)piperidine-3-carboxylate
CID 79458802
2-tert-butyl-5-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545912
methyl 1-(3-hydroxybenzoyl)piperidine-3-carboxylate
CID 110465861
N-[1-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)piperidin-4-yl]acetamide
CID 108564583
2-tert-butyl-5-(4-propanoyl-1,4-diazepane-1-carbonyl)isoindole-1,3-dione
CID 108545909

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)piperidine-3-carboxylate?
The IUPAC name of methyl 1-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)piperidine-3-carboxylate (CID 108754862) is methyl 1-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)piperidine-3-carboxylate is COC(=O)C1CCCN(C(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)C1.
What is the InChIKey of methyl 1-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)piperidine-3-carboxylate?
The InChIKey is XPXNYTLRSLFYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-20(2,3)22-17(24)14-8-7-12(10-15(14)18(22)25)16(23)21-9-5-6-13(11-21)19(26)27-4/h7-8,10,13H,5-6,9,11H2,1-4H3.
What are the key properties of methyl 1-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)piperidine-3-carboxylate?
methyl 1-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)piperidine-3-carboxylate has a molecular weight of 372.42 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 108754862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).