tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-azaspiro[3.3]heptane-2-carboxylate

C21H26N2O4 — CID 155752054

IUPACtert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(CCN3C(=O)c4ccccc4C3=O)C2)C1
InChIInChI=1S/C21H26N2O4/c1-20(2,3)27-19(26)22-12-21(13-22)10-14(11-21)8-9-23-17(24)15-6-4-5-7-16(15)18(23)25/h4-7,14H,8-13H2,1-3H3
InChIKeyBVAVXVPPQVIKHS-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.32
Rot. Bonds3

About tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 155752054) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID155752054
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Nametert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(CCN3C(=O)c4ccccc4C3=O)C2)C1
InChIInChI=1S/C21H26N2O4/c1-20(2,3)27-19(26)22-12-21(13-22)10-14(11-21)8-9-23-17(24)15-6-4-5-7-16(15)18(23)25/h4-7,14H,8-13H2,1-3H3
InChIKeyBVAVXVPPQVIKHS-UHFFFAOYSA-N
XLogP3.32
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 126709894
tert-butyl 6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 156506452
tert-butyl 6-[3-(3-bromo-2-methylphenoxy)propyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170321951
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
CID 29326060
benzyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 153291098
tert-butyl 4-[7-(1,3-dioxoisoindol-2-yl)heptoxy]piperidine-1-carboxylate
CID 171081497
tert-butyl 4-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 171070828
tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-1-carboxylate
CID 146286092
tert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170784887
tert-butyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxypiperidine-1-carboxylate
CID 70075562
tert-butyl 4-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]piperidine-1-carboxylate
CID 139579331
tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
CID 138967395

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 155752054) is tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(CCN3C(=O)c4ccccc4C3=O)C2)C1.
What is the InChIKey of tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is BVAVXVPPQVIKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-20(2,3)27-19(26)22-12-21(13-22)10-14(11-21)8-9-23-17(24)15-6-4-5-7-16(15)18(23)25/h4-7,14H,8-13H2,1-3H3.
What are the key properties of tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 155752054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).