4-O-benzyl 9-O-tert-butyl 10,10-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-4,9-dicarboxylate

C23H34N2O5 — CID 166543255

IUPAC4-O-benzyl 9-O-tert-butyl 10,10-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-4,9-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CN(C(=O)OCc3ccccc3)CCO2)CC1(C)C
InChIInChI=1S/C23H34N2O5/c1-21(2,3)30-20(27)25-12-11-23(16-22(25,4)5)17-24(13-14-29-23)19(26)28-15-18-9-7-6-8-10-18/h6-10H,11-17H2,1-5H3
InChIKeyQAGCCUUTAZGMIB-UHFFFAOYSA-N
MW418.53 g/mol
LogP4.20
Rot. Bonds2

About 4-O-benzyl 9-O-tert-butyl 10,10-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-4,9-dicarboxylate

4-O-benzyl 9-O-tert-butyl 10,10-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-4,9-dicarboxylate (PubChem CID 166543255) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is 4-O-benzyl 9-O-tert-butyl 10,10-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-4,9-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 9-O-tert-butyl 10,10-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-4,9-dicarboxylate
PubChem CID166543255
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Name4-O-benzyl 9-O-tert-butyl 10,10-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-4,9-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CN(C(=O)OCc3ccccc3)CCO2)CC1(C)C
InChIInChI=1S/C23H34N2O5/c1-21(2,3)30-20(27)25-12-11-23(16-22(25,4)5)17-24(13-14-29-23)19(26)28-15-18-9-7-6-8-10-18/h6-10H,11-17H2,1-5H3
InChIKeyQAGCCUUTAZGMIB-UHFFFAOYSA-N
XLogP4.20
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-O-benzyl 9-O-tert-butyl 10,10-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-4,9-dicarboxylate 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

tert-butyl 2-benzyl-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 23548221
4-O-benzyl 1-O-tert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate
CID 178167001
2-O-benzyl 5-O-tert-butyl 8-oxa-2,5-diazaspiro[3.5]nonane-2,5-dicarboxylate
CID 121226000
benzyl (3R)-1-oxa-6-azaspiro[2.4]heptane-6-carboxylate
CID 97169066
benzyl 2-hydroxy-5-oxa-8-azaspiro[3.5]nonane-8-carboxylate
CID 155010359
benzyl (4S)-1-oxa-7-azaspiro[3.4]octane-7-carboxylate;methanol;(4S)-1-oxa-7-azaspiro[3.4]octane
CID 157316981
benzyl 1-oxa-7-azaspiro[2.5]octane-7-carboxylate
CID 71649497
9-O-benzyl 2-O-tert-butyl (5R)-2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate
CID 97111040
(4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid
CID 97110966
benzyl 2-fluoro-2-formylmorpholine-4-carboxylate
CID 137422513
(7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-7a-carboxylate
CID 171036470
(5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 155893633

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 9-O-tert-butyl 10,10-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-4,9-dicarboxylate?
The IUPAC name of 4-O-benzyl 9-O-tert-butyl 10,10-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-4,9-dicarboxylate (CID 166543255) is 4-O-benzyl 9-O-tert-butyl 10,10-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-4,9-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 9-O-tert-butyl 10,10-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-4,9-dicarboxylate?
The canonical SMILES for 4-O-benzyl 9-O-tert-butyl 10,10-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-4,9-dicarboxylate is CC(C)(C)OC(=O)N1CCC2(CN(C(=O)OCc3ccccc3)CCO2)CC1(C)C.
What is the InChIKey of 4-O-benzyl 9-O-tert-butyl 10,10-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-4,9-dicarboxylate?
The InChIKey is QAGCCUUTAZGMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O5/c1-21(2,3)30-20(27)25-12-11-23(16-22(25,4)5)17-24(13-14-29-23)19(26)28-15-18-9-7-6-8-10-18/h6-10H,11-17H2,1-5H3.
What are the key properties of 4-O-benzyl 9-O-tert-butyl 10,10-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-4,9-dicarboxylate?
4-O-benzyl 9-O-tert-butyl 10,10-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-4,9-dicarboxylate has a molecular weight of 418.53 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 9-O-tert-butyl 10,10-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-4,9-dicarboxylate is sourced from PubChem (CID 166543255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).