tert-butyl 6-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

C21H26ClN3O4 — CID 178099304

IUPACtert-butyl 6-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C1)CN(c1cccc(C3CCC(=O)NC3=O)c1Cl)C2
InChIInChI=1S/C21H26ClN3O4/c1-20(2,3)29-19(28)25-11-21(12-25)9-24(10-21)15-6-4-5-13(17(15)22)14-7-8-16(26)23-18(14)27/h4-6,14H,7-12H2,1-3H3,(H,23,26,27)
InChIKeyKZMUXXOIRKPLLB-UHFFFAOYSA-N
MW419.91 g/mol
LogP2.92
Rot. Bonds2

About tert-butyl 6-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 178099304) has the molecular formula C21H26ClN3O4 and a molecular weight of 419.91 g/mol. Its IUPAC name is tert-butyl 6-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
PubChem CID178099304
Molecular FormulaC21H26ClN3O4
Molecular Weight419.91 g/mol
Exact Mass419.16
IUPAC Nametert-butyl 6-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C1)CN(c1cccc(C3CCC(=O)NC3=O)c1Cl)C2
InChIInChI=1S/C21H26ClN3O4/c1-20(2,3)29-19(28)25-11-21(12-25)9-24(10-21)15-6-4-5-13(17(15)22)14-7-8-16(26)23-18(14)27/h4-6,14H,7-12H2,1-3H3,(H,23,26,27)
InChIKeyKZMUXXOIRKPLLB-UHFFFAOYSA-N
XLogP2.92
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-[3-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 170979336
tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-1-carboxylate
CID 178099092
tert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 170979463
3-[2-chloro-3-[4-(1,6-dimethyl-2-oxo-3-pyridinyl)piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 178099434
tert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 178005256
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-4-methylphenyl]piperazine-1-carboxylate
CID 170979417
tert-butyl 2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 170432555
tert-butyl 6-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 171393671
3-[2-chloro-3-[4-(2-ethoxy-3-pyridinyl)piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 178099384
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazine-1-carboxylate
CID 170321259
tert-butyl 6-(4-chloro-2-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 156503410
tert-butyl 6-(2-cyanophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 102596667

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 178099304) is tert-butyl 6-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(C1)CN(c1cccc(C3CCC(=O)NC3=O)c1Cl)C2.
What is the InChIKey of tert-butyl 6-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The InChIKey is KZMUXXOIRKPLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4/c1-20(2,3)29-19(28)25-11-21(12-25)9-24(10-21)15-6-4-5-13(17(15)22)14-7-8-16(26)23-18(14)27/h4-6,14H,7-12H2,1-3H3,(H,23,26,27).
What are the key properties of tert-butyl 6-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 419.91 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 178099304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).