4-O-benzyl 3-O-methyl 1,8-dioxa-4-azaspiro[4.5]decane-3,4-dicarboxylate

C17H21NO6 — CID 67387283

IUPAC4-O-benzyl 3-O-methyl 1,8-dioxa-4-azaspiro[4.5]decane-3,4-dicarboxylate
SMILESCOC(=O)C1COC2(CCOCC2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO6/c1-21-15(19)14-12-24-17(7-9-22-10-8-17)18(14)16(20)23-11-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3
InChIKeyCSXQRBPUWAQSJT-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.70
Rot. Bonds3

About 4-O-benzyl 3-O-methyl 1,8-dioxa-4-azaspiro[4.5]decane-3,4-dicarboxylate

4-O-benzyl 3-O-methyl 1,8-dioxa-4-azaspiro[4.5]decane-3,4-dicarboxylate (PubChem CID 67387283) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is 4-O-benzyl 3-O-methyl 1,8-dioxa-4-azaspiro[4.5]decane-3,4-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 3-O-methyl 1,8-dioxa-4-azaspiro[4.5]decane-3,4-dicarboxylate
PubChem CID67387283
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name4-O-benzyl 3-O-methyl 1,8-dioxa-4-azaspiro[4.5]decane-3,4-dicarboxylate
SMILESCOC(=O)C1COC2(CCOCC2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO6/c1-21-15(19)14-12-24-17(7-9-22-10-8-17)18(14)16(20)23-11-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3
InChIKeyCSXQRBPUWAQSJT-UHFFFAOYSA-N
XLogP1.70
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-N-ethyl-N-(4-phenylmethoxycarbonyl-1,8-dioxa-4-azaspiro[4.5]decane-3-carbonyl)benzeneamine oxide
CID 87380618
8-O-benzyl 7-O-methyl 1,4-dioxa-8-azaspiro[4.5]decane-7,8-dicarboxylate
CID 15123244
3-O-benzyl 4-O-methyl (4S)-1,3-oxazolidine-3,4-dicarboxylate
CID 14630870
2-O-benzyl 3-O-methyl (3S)-6,10-dioxa-2-azaspiro[4.5]decane-2,3-dicarboxylate
CID 58313061
benzyl (3S)-3-ethenyl-1-oxa-4-azaspiro[4.4]nonane-4-carboxylate
CID 176639056
benzyl (3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate
CID 135928493
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CID 122231297
1-O-benzyl 2-O-methyl 5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate
CID 90082219
3-O-tert-butyl 4-O-methyl (4S)-2-methyl-2-(3-oxo-3-phenylmethoxypropyl)-1,3-oxazolidine-3,4-dicarboxylate
CID 10905611
benzyl 3-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate
CID 91577002
5-O-benzyl 4-O-methyl (1R,4S,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate
CID 68577718
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Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 3-O-methyl 1,8-dioxa-4-azaspiro[4.5]decane-3,4-dicarboxylate?
The IUPAC name of 4-O-benzyl 3-O-methyl 1,8-dioxa-4-azaspiro[4.5]decane-3,4-dicarboxylate (CID 67387283) is 4-O-benzyl 3-O-methyl 1,8-dioxa-4-azaspiro[4.5]decane-3,4-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 3-O-methyl 1,8-dioxa-4-azaspiro[4.5]decane-3,4-dicarboxylate?
The canonical SMILES for 4-O-benzyl 3-O-methyl 1,8-dioxa-4-azaspiro[4.5]decane-3,4-dicarboxylate is COC(=O)C1COC2(CCOCC2)N1C(=O)OCc1ccccc1.
What is the InChIKey of 4-O-benzyl 3-O-methyl 1,8-dioxa-4-azaspiro[4.5]decane-3,4-dicarboxylate?
The InChIKey is CSXQRBPUWAQSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6/c1-21-15(19)14-12-24-17(7-9-22-10-8-17)18(14)16(20)23-11-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3.
What are the key properties of 4-O-benzyl 3-O-methyl 1,8-dioxa-4-azaspiro[4.5]decane-3,4-dicarboxylate?
4-O-benzyl 3-O-methyl 1,8-dioxa-4-azaspiro[4.5]decane-3,4-dicarboxylate has a molecular weight of 335.36 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 3-O-methyl 1,8-dioxa-4-azaspiro[4.5]decane-3,4-dicarboxylate is sourced from PubChem (CID 67387283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).