5-O-benzyl 2-O-tert-butyl (1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2,5-diazaspiro[3.4]octane-2,5-dicarboxylate

C24H32N2O7 — CID 11259712

IUPAC5-O-benzyl 2-O-tert-butyl (1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2,5-diazaspiro[3.4]octane-2,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@]2(CCCN2C(=O)OCc2ccccc2)[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C24H32N2O7/c1-22(2,3)33-21(29)26-18(17-15-31-23(4,5)32-17)24(19(26)27)12-9-13-25(24)20(28)30-14-16-10-7-6-8-11-16/h6-8,10-11,17-18H,9,12-15H2,1-5H3/t17-,18+,24-/m1/s1
InChIKeyFKGFDPJYZXZMMG-NXMSCROESA-N
MW460.53 g/mol
LogP3.46
Rot. Bonds3

About 5-O-benzyl 2-O-tert-butyl (1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2,5-diazaspiro[3.4]octane-2,5-dicarboxylate

5-O-benzyl 2-O-tert-butyl (1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2,5-diazaspiro[3.4]octane-2,5-dicarboxylate (PubChem CID 11259712) has the molecular formula C24H32N2O7 and a molecular weight of 460.53 g/mol. Its IUPAC name is 5-O-benzyl 2-O-tert-butyl (1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2,5-diazaspiro[3.4]octane-2,5-dicarboxylate.

Molecular Properties

Compound Name5-O-benzyl 2-O-tert-butyl (1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2,5-diazaspiro[3.4]octane-2,5-dicarboxylate
PubChem CID11259712
Molecular FormulaC24H32N2O7
Molecular Weight460.53 g/mol
Exact Mass460.22
IUPAC Name5-O-benzyl 2-O-tert-butyl (1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2,5-diazaspiro[3.4]octane-2,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@]2(CCCN2C(=O)OCc2ccccc2)[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C24H32N2O7/c1-22(2,3)33-21(29)26-18(17-15-31-23(4,5)32-17)24(19(26)27)12-9-13-25(24)20(28)30-14-16-10-7-6-8-11-16/h6-8,10-11,17-18H,9,12-15H2,1-5H3/t17-,18+,24-/m1/s1
InChIKeyFKGFDPJYZXZMMG-NXMSCROESA-N
XLogP3.46
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-O-benzyl 2-O-tert-butyl (1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2,5-diazaspiro[3.4]octane-2,5-dicarboxylate with MolForge

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Related Compounds

tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate
CID 11025236
benzyl (2S,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate
CID 135016956
benzyl (1S,4R)-3-oxo-1-phenyl-2-oxa-5-azaspiro[3.4]octane-5-carboxylate
CID 97305422
benzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate
CID 86625219
1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 86326307
1-O-benzyl 4-O-tert-butyl 2,2-dimethyl-5-oxopiperazine-1,4-dicarboxylate
CID 156708966
4-O-benzyl 1-O-tert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate
CID 178167001
tert-butyl (5S,9S)-9-methyl-6-oxo-7-phenyl-1,7-diazaspiro[4.4]nonane-1-carboxylate
CID 73013458
2-O-benzyl 5-O-tert-butyl 8-oxa-2,5-diazaspiro[3.5]nonane-2,5-dicarboxylate
CID 121226000
benzyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidine-1-carboxylate;(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one
CID 157263511
1-O-benzyl 2-O-tert-butyl (2R)-2-phenylazetidine-1,2-dicarboxylate
CID 102450732
1-O-benzyl 2-O-tert-butyl (2S)-2-phenylazetidine-1,2-dicarboxylate
CID 102450733

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 2-O-tert-butyl (1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2,5-diazaspiro[3.4]octane-2,5-dicarboxylate?
The IUPAC name of 5-O-benzyl 2-O-tert-butyl (1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2,5-diazaspiro[3.4]octane-2,5-dicarboxylate (CID 11259712) is 5-O-benzyl 2-O-tert-butyl (1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2,5-diazaspiro[3.4]octane-2,5-dicarboxylate.
What is the SMILES notation for 5-O-benzyl 2-O-tert-butyl (1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2,5-diazaspiro[3.4]octane-2,5-dicarboxylate?
The canonical SMILES for 5-O-benzyl 2-O-tert-butyl (1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2,5-diazaspiro[3.4]octane-2,5-dicarboxylate is CC(C)(C)OC(=O)N1C(=O)[C@@]2(CCCN2C(=O)OCc2ccccc2)[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of 5-O-benzyl 2-O-tert-butyl (1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2,5-diazaspiro[3.4]octane-2,5-dicarboxylate?
The InChIKey is FKGFDPJYZXZMMG-NXMSCROESA-N. The full InChI is InChI=1S/C24H32N2O7/c1-22(2,3)33-21(29)26-18(17-15-31-23(4,5)32-17)24(19(26)27)12-9-13-25(24)20(28)30-14-16-10-7-6-8-11-16/h6-8,10-11,17-18H,9,12-15H2,1-5H3/t17-,18+,24-/m1/s1.
What are the key properties of 5-O-benzyl 2-O-tert-butyl (1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2,5-diazaspiro[3.4]octane-2,5-dicarboxylate?
5-O-benzyl 2-O-tert-butyl (1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2,5-diazaspiro[3.4]octane-2,5-dicarboxylate has a molecular weight of 460.53 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 2-O-tert-butyl (1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2,5-diazaspiro[3.4]octane-2,5-dicarboxylate is sourced from PubChem (CID 11259712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).