tert-butyl N-[1-[2-(1,3-dioxo-4,5-dihydroisoindol-2-yl)ethyl]piperidin-4-yl]-N-methylcarbamate

C21H31N3O4 — CID 145346255

IUPACtert-butyl N-[1-[2-(1,3-dioxo-4,5-dihydroisoindol-2-yl)ethyl]piperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(CCN2C(=O)C3=C(CCC=C3)C2=O)CC1
InChIInChI=1S/C21H31N3O4/c1-21(2,3)28-20(27)22(4)15-9-11-23(12-10-15)13-14-24-18(25)16-7-5-6-8-17(16)19(24)26/h5,7,15H,6,8-14H2,1-4H3
InChIKeyOZGJVJSNTJRWRY-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.33
Rot. Bonds4

About tert-butyl N-[1-[2-(1,3-dioxo-4,5-dihydroisoindol-2-yl)ethyl]piperidin-4-yl]-N-methylcarbamate

tert-butyl N-[1-[2-(1,3-dioxo-4,5-dihydroisoindol-2-yl)ethyl]piperidin-4-yl]-N-methylcarbamate (PubChem CID 145346255) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(1,3-dioxo-4,5-dihydroisoindol-2-yl)ethyl]piperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(1,3-dioxo-4,5-dihydroisoindol-2-yl)ethyl]piperidin-4-yl]-N-methylcarbamate
PubChem CID145346255
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nametert-butyl N-[1-[2-(1,3-dioxo-4,5-dihydroisoindol-2-yl)ethyl]piperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(CCN2C(=O)C3=C(CCC=C3)C2=O)CC1
InChIInChI=1S/C21H31N3O4/c1-21(2,3)28-20(27)22(4)15-9-11-23(12-10-15)13-14-24-18(25)16-7-5-6-8-17(16)19(24)26/h5,7,15H,6,8-14H2,1-4H3
InChIKeyOZGJVJSNTJRWRY-UHFFFAOYSA-N
XLogP2.33
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.33
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

tert-butyl N-methyl-N-(1-propylpiperidin-4-yl)carbamate
CID 63714385
tert-butyl N-[1-(5-aminopentyl)piperidin-4-yl]-N-methylcarbamate
CID 165368889
2-ethyl-4,5-dihydroisoindole-1,3-dione
CID 89174719
tert-butyl N-methyl-N-[1-[2-(2-methylcyclohexyl)oxyethyl]piperidin-4-yl]carbamate
CID 86898816
tert-butyl N-methyl-N-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamate
CID 71861813
tert-butyl N-[1-(5,5-dimethoxypentyl)piperidin-4-yl]-N-methylcarbamate
CID 131721052
tert-butyl N-methyl-N-[1-[(2-methyl-1,2λ4-dithia-3-azacyclopenta-2,4-dien-5-yl)methyl]piperidin-4-yl]carbamate
CID 175295693
tert-butyl N-methyl-N-[1-(2-oxo-2-pyrazin-2-ylethyl)piperidin-4-yl]carbamate
CID 71647139
tert-butyl N-[1-[(2S)-2-hydroxy-2-phenylethyl]piperidin-4-yl]-N-methylcarbamate
CID 95337387
tert-butyl N-[1-[(2R)-2-hydroxy-2-phenylethyl]piperidin-4-yl]-N-methylcarbamate
CID 95337386
tert-butyl N-methyl-N-[1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]carbamate
CID 71977139
tert-butyl N-[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 66566130

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(1,3-dioxo-4,5-dihydroisoindol-2-yl)ethyl]piperidin-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[2-(1,3-dioxo-4,5-dihydroisoindol-2-yl)ethyl]piperidin-4-yl]-N-methylcarbamate (CID 145346255) is tert-butyl N-[1-[2-(1,3-dioxo-4,5-dihydroisoindol-2-yl)ethyl]piperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(1,3-dioxo-4,5-dihydroisoindol-2-yl)ethyl]piperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[2-(1,3-dioxo-4,5-dihydroisoindol-2-yl)ethyl]piperidin-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCN(CCN2C(=O)C3=C(CCC=C3)C2=O)CC1.
What is the InChIKey of tert-butyl N-[1-[2-(1,3-dioxo-4,5-dihydroisoindol-2-yl)ethyl]piperidin-4-yl]-N-methylcarbamate?
The InChIKey is OZGJVJSNTJRWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-21(2,3)28-20(27)22(4)15-9-11-23(12-10-15)13-14-24-18(25)16-7-5-6-8-17(16)19(24)26/h5,7,15H,6,8-14H2,1-4H3.
What are the key properties of tert-butyl N-[1-[2-(1,3-dioxo-4,5-dihydroisoindol-2-yl)ethyl]piperidin-4-yl]-N-methylcarbamate?
tert-butyl N-[1-[2-(1,3-dioxo-4,5-dihydroisoindol-2-yl)ethyl]piperidin-4-yl]-N-methylcarbamate has a molecular weight of 389.50 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(1,3-dioxo-4,5-dihydroisoindol-2-yl)ethyl]piperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 145346255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).