tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)azetidin-1-yl]piperidine-1-carboxylate

C21H27N3O4 — CID 166030831

IUPACtert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)azetidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CC(N3C(=O)c4ccccc4C3=O)C2)CC1
InChIInChI=1S/C21H27N3O4/c1-21(2,3)28-20(27)22-10-8-14(9-11-22)23-12-15(13-23)24-18(25)16-6-4-5-7-17(16)19(24)26/h4-7,14-15H,8-13H2,1-3H3
InChIKeyBTFRWLXQLKDCLD-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.37
Rot. Bonds2

About tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)azetidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)azetidin-1-yl]piperidine-1-carboxylate (PubChem CID 166030831) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)azetidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)azetidin-1-yl]piperidine-1-carboxylate
PubChem CID166030831
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Nametert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)azetidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CC(N3C(=O)c4ccccc4C3=O)C2)CC1
InChIInChI=1S/C21H27N3O4/c1-21(2,3)28-20(27)22-10-8-14(9-11-22)23-12-15(13-23)24-18(25)16-6-4-5-7-17(16)19(24)26/h4-7,14-15H,8-13H2,1-3H3
InChIKeyBTFRWLXQLKDCLD-UHFFFAOYSA-N
XLogP2.37
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.37
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 (3R,5R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxypiperidine-1-carboxylate
CID 168827073
tert-butyl 3-(5-chloro-1,3-dioxoisoindol-2-yl)pyrrolidine-1-carboxylate
CID 66759082
tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 126709894
[4-(1,3-dioxoisoindol-2-yl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 175267602
tert-butyl 3-aminopyrrolidine-1-carboxylate;2-methylisoindole-1,3-dione
CID 145219932
tert-butyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxypiperidine-1-carboxylate
CID 70075562
tert-butyl 4-(4,9-dioxobenzo[f]benzotriazol-3-yl)piperidine-1-carboxylate
CID 25194500
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168516136
tert-butyl 4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidine-1-carboxylate
CID 146498263
tert-butyl 4-(2-oxo-3H-indol-1-yl)piperidine-1-carboxylate
CID 67472855
CID 174064131
CID 174064131
tert-butyl 7-[(1,3-dioxoisoindol-2-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 164850876

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)azetidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)azetidin-1-yl]piperidine-1-carboxylate (CID 166030831) is tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)azetidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)azetidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)azetidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CC(N3C(=O)c4ccccc4C3=O)C2)CC1.
What is the InChIKey of tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)azetidin-1-yl]piperidine-1-carboxylate?
The InChIKey is BTFRWLXQLKDCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-21(2,3)28-20(27)22-10-8-14(9-11-22)23-12-15(13-23)24-18(25)16-6-4-5-7-17(16)19(24)26/h4-7,14-15H,8-13H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)azetidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)azetidin-1-yl]piperidine-1-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)azetidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166030831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).