2-O,9-O-ditert-butyl 4-O-ethyl 5-oxo-2,9-diazaspiro[5.5]undecane-2,4,9-tricarboxylate

C22H36N2O7 — CID 154730255

IUPAC2-O,9-O-ditert-butyl 4-O-ethyl 5-oxo-2,9-diazaspiro[5.5]undecane-2,4,9-tricarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CC2(CCN(C(=O)OC(C)(C)C)CC2)C1=O
InChIInChI=1S/C22H36N2O7/c1-8-29-17(26)15-13-24(19(28)31-21(5,6)7)14-22(16(15)25)9-11-23(12-10-22)18(27)30-20(2,3)4/h15H,8-14H2,1-7H3
InChIKeyNGOXQENBJGDSBV-UHFFFAOYSA-N
MW440.54 g/mol
LogP3.00
Rot. Bonds2

About 2-O,9-O-ditert-butyl 4-O-ethyl 5-oxo-2,9-diazaspiro[5.5]undecane-2,4,9-tricarboxylate

2-O,9-O-ditert-butyl 4-O-ethyl 5-oxo-2,9-diazaspiro[5.5]undecane-2,4,9-tricarboxylate (PubChem CID 154730255) has the molecular formula C22H36N2O7 and a molecular weight of 440.54 g/mol. Its IUPAC name is 2-O,9-O-ditert-butyl 4-O-ethyl 5-oxo-2,9-diazaspiro[5.5]undecane-2,4,9-tricarboxylate.

Molecular Properties

Compound Name2-O,9-O-ditert-butyl 4-O-ethyl 5-oxo-2,9-diazaspiro[5.5]undecane-2,4,9-tricarboxylate
PubChem CID154730255
Molecular FormulaC22H36N2O7
Molecular Weight440.54 g/mol
Exact Mass440.25
IUPAC Name2-O,9-O-ditert-butyl 4-O-ethyl 5-oxo-2,9-diazaspiro[5.5]undecane-2,4,9-tricarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CC2(CCN(C(=O)OC(C)(C)C)CC2)C1=O
InChIInChI=1S/C22H36N2O7/c1-8-29-17(26)15-13-24(19(28)31-21(5,6)7)14-22(16(15)25)9-11-23(12-10-22)18(27)30-20(2,3)4/h15H,8-14H2,1-7H3
InChIKeyNGOXQENBJGDSBV-UHFFFAOYSA-N
XLogP3.00
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-O,9-O-ditert-butyl 4-O-ethyl 5-oxo-2,9-diazaspiro[5.5]undecane-2,4,9-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-tert-butyl 3-O-ethyl (3R)-5,5-difluoro-4-oxopiperidine-1,3-dicarboxylate
CID 95757497
tert-butyl 7-(2-ethoxy-2-oxoacetyl)-8-oxo-5-azaspiro[2.5]octane-5-carboxylate;tert-butyl 8-oxo-5-azaspiro[2.5]octane-5-carboxylate;diethyl oxalate
CID 165000264
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
1-O-tert-butyl 4-O-ethyl 5-oxoazocane-1,4-dicarboxylate
CID 68939776
1-O-tert-butyl 5-O-ethyl 4-oxoazocane-1,5-dicarboxylate
CID 68944944
6-O-tert-butyl 8-O-ethyl 6-azaspiro[3.4]octane-6,8-dicarboxylate
CID 127264203
1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate
CID 57479910
7-O-tert-butyl 1-O-ethyl 3-oxo-2,7-diazaspiro[4.4]nonane-1,7-dicarboxylate
CID 178200149
1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate
CID 92980910
tert-butyl 3-benzoyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate
CID 10784563
2-O-tert-butyl 4-O-ethyl 8-oxa-2-azaspiro[4.5]decane-2,4-dicarboxylate
CID 170758425
(3R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 143112271

Frequently Asked Questions

What is the IUPAC name of 2-O,9-O-ditert-butyl 4-O-ethyl 5-oxo-2,9-diazaspiro[5.5]undecane-2,4,9-tricarboxylate?
The IUPAC name of 2-O,9-O-ditert-butyl 4-O-ethyl 5-oxo-2,9-diazaspiro[5.5]undecane-2,4,9-tricarboxylate (CID 154730255) is 2-O,9-O-ditert-butyl 4-O-ethyl 5-oxo-2,9-diazaspiro[5.5]undecane-2,4,9-tricarboxylate.
What is the SMILES notation for 2-O,9-O-ditert-butyl 4-O-ethyl 5-oxo-2,9-diazaspiro[5.5]undecane-2,4,9-tricarboxylate?
The canonical SMILES for 2-O,9-O-ditert-butyl 4-O-ethyl 5-oxo-2,9-diazaspiro[5.5]undecane-2,4,9-tricarboxylate is CCOC(=O)C1CN(C(=O)OC(C)(C)C)CC2(CCN(C(=O)OC(C)(C)C)CC2)C1=O.
What is the InChIKey of 2-O,9-O-ditert-butyl 4-O-ethyl 5-oxo-2,9-diazaspiro[5.5]undecane-2,4,9-tricarboxylate?
The InChIKey is NGOXQENBJGDSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O7/c1-8-29-17(26)15-13-24(19(28)31-21(5,6)7)14-22(16(15)25)9-11-23(12-10-22)18(27)30-20(2,3)4/h15H,8-14H2,1-7H3.
What are the key properties of 2-O,9-O-ditert-butyl 4-O-ethyl 5-oxo-2,9-diazaspiro[5.5]undecane-2,4,9-tricarboxylate?
2-O,9-O-ditert-butyl 4-O-ethyl 5-oxo-2,9-diazaspiro[5.5]undecane-2,4,9-tricarboxylate has a molecular weight of 440.54 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O,9-O-ditert-butyl 4-O-ethyl 5-oxo-2,9-diazaspiro[5.5]undecane-2,4,9-tricarboxylate is sourced from PubChem (CID 154730255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).