tert-butyl 3-(dimethylamino)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxopiperidine-1-carboxylate

C21H27N3O5 — CID 139343824

IUPACtert-butyl 3-(dimethylamino)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxopiperidine-1-carboxylate
SMILESCN(C)C1CN(C(=O)OC(C)(C)C)CC(CN2C(=O)c3ccccc3C2=O)C1=O
InChIInChI=1S/C21H27N3O5/c1-21(2,3)29-20(28)23-10-13(17(25)16(12-23)22(4)5)11-24-18(26)14-8-6-7-9-15(14)19(24)27/h6-9,13,16H,10-12H2,1-5H3
InChIKeyJUUJQIACRCDGMN-UHFFFAOYSA-N
MW401.46 g/mol
LogP1.65
Rot. Bonds3

About tert-butyl 3-(dimethylamino)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxopiperidine-1-carboxylate

tert-butyl 3-(dimethylamino)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxopiperidine-1-carboxylate (PubChem CID 139343824) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is tert-butyl 3-(dimethylamino)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(dimethylamino)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxopiperidine-1-carboxylate
PubChem CID139343824
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Nametert-butyl 3-(dimethylamino)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxopiperidine-1-carboxylate
SMILESCN(C)C1CN(C(=O)OC(C)(C)C)CC(CN2C(=O)c3ccccc3C2=O)C1=O
InChIInChI=1S/C21H27N3O5/c1-21(2,3)29-20(28)23-10-13(17(25)16(12-23)22(4)5)11-24-18(26)14-8-6-7-9-15(14)19(24)27/h6-9,13,16H,10-12H2,1-5H3
InChIKeyJUUJQIACRCDGMN-UHFFFAOYSA-N
XLogP1.65
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxypiperidine-1-carboxylate
CID 70075562
tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-1-carboxylate
CID 146286092
tert-butyl 7-[(1,3-dioxoisoindol-2-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 164850876
tert-butyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidine-1-carboxylate
CID 142948980
tert-butyl (3R,5R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxypiperidine-1-carboxylate
CID 168827073
tert-butyl (3S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 90328189
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
CID 29326060
tert-butyl N-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]carbamate
CID 23298141
CID 174064131
CID 174064131
tert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]piperidine-1-carboxylate
CID 91098321
tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 155752054
tert-butyl (3R,4S,5R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90328144

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(dimethylamino)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(dimethylamino)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxopiperidine-1-carboxylate (CID 139343824) is tert-butyl 3-(dimethylamino)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(dimethylamino)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(dimethylamino)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxopiperidine-1-carboxylate is CN(C)C1CN(C(=O)OC(C)(C)C)CC(CN2C(=O)c3ccccc3C2=O)C1=O.
What is the InChIKey of tert-butyl 3-(dimethylamino)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxopiperidine-1-carboxylate?
The InChIKey is JUUJQIACRCDGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-21(2,3)29-20(28)23-10-13(17(25)16(12-23)22(4)5)11-24-18(26)14-8-6-7-9-15(14)19(24)27/h6-9,13,16H,10-12H2,1-5H3.
What are the key properties of tert-butyl 3-(dimethylamino)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxopiperidine-1-carboxylate?
tert-butyl 3-(dimethylamino)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxopiperidine-1-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(dimethylamino)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 139343824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).