benzyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-azaspiro[3.5]nonane-7-carboxylate

C26H28N2O4 — CID 153291098

IUPACbenzyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)CC(CCN1C(=O)c3ccccc3C1=O)C2
InChIInChI=1S/C26H28N2O4/c29-23-21-8-4-5-9-22(21)24(30)28(23)13-10-20-16-26(17-20)11-14-27(15-12-26)25(31)32-18-19-6-2-1-3-7-19/h1-9,20H,10-18H2
InChIKeyYAAOFDPNDBLVHQ-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.50
Rot. Bonds5

About benzyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-azaspiro[3.5]nonane-7-carboxylate

benzyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 153291098) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is benzyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID153291098
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Namebenzyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)CC(CCN1C(=O)c3ccccc3C1=O)C2
InChIInChI=1S/C26H28N2O4/c29-23-21-8-4-5-9-22(21)24(30)28(23)13-10-20-16-26(17-20)11-14-27(15-12-26)25(31)32-18-19-6-2-1-3-7-19/h1-9,20H,10-18H2
InChIKeyYAAOFDPNDBLVHQ-UHFFFAOYSA-N
XLogP4.50
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.50
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

benzyl 2-(2-hydroxyethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 142324856
benzyl 2-(hydroxymethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 135393412
benzyl 3-oxospiro[2H-indene-1,4'-piperidine]-1'-carboxylate
CID 59433376
benzyl 2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 142324864
benzyl 2-amino-6-azaspiro[2.5]octane-6-carboxylate
CID 71302045
benzyl 4-oxospiro[2,3-dihydronaphthalene-1,4'-piperidine]-1'-carboxylate
CID 178067886
benzyl 2-methylsulfonyloxy-7-azaspiro[3.5]nonane-7-carboxylate
CID 86748633
benzyl 8-(bromomethyl)-2-azaspiro[4.4]nonane-2-carboxylate
CID 71650616
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(7-azaspiro[3.5]nonan-2-ylmethyl)piperazine-1-carboxylate
CID 165136917
benzyl aziridine-1-carboxylate;silane
CID 158496499
(2R)-6-phenylmethoxycarbonyl-6-azaspiro[2.5]octane-2-carboxylate
CID 86307203

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of benzyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-azaspiro[3.5]nonane-7-carboxylate (CID 153291098) is benzyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for benzyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for benzyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-azaspiro[3.5]nonane-7-carboxylate is O=C(OCc1ccccc1)N1CCC2(CC1)CC(CCN1C(=O)c3ccccc3C1=O)C2.
What is the InChIKey of benzyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is YAAOFDPNDBLVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c29-23-21-8-4-5-9-22(21)24(30)28(23)13-10-20-16-26(17-20)11-14-27(15-12-26)25(31)32-18-19-6-2-1-3-7-19/h1-9,20H,10-18H2.
What are the key properties of benzyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-azaspiro[3.5]nonane-7-carboxylate?
benzyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 432.52 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 153291098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).