6-O-benzyl 2-O-tert-butyl (7S)-8-cyano-7-methyl-9-oxo-2,6-diazaspiro[3.5]nonane-2,6-dicarboxylate

C22H27N3O5 — CID 177273204

IUPAC6-O-benzyl 2-O-tert-butyl (7S)-8-cyano-7-methyl-9-oxo-2,6-diazaspiro[3.5]nonane-2,6-dicarboxylate
SMILESC[C@H]1C(C#N)C(=O)C2(CN(C(=O)OC(C)(C)C)C2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H27N3O5/c1-15-17(10-23)18(26)22(12-24(13-22)19(27)30-21(2,3)4)14-25(15)20(28)29-11-16-8-6-5-7-9-16/h5-9,15,17H,11-14H2,1-4H3/t15-,17?/m0/s1
InChIKeyXQVZCNRYPGOMJZ-MYJWUSKBSA-N
MW413.47 g/mol
LogP2.97
Rot. Bonds2

About 6-O-benzyl 2-O-tert-butyl (7S)-8-cyano-7-methyl-9-oxo-2,6-diazaspiro[3.5]nonane-2,6-dicarboxylate

6-O-benzyl 2-O-tert-butyl (7S)-8-cyano-7-methyl-9-oxo-2,6-diazaspiro[3.5]nonane-2,6-dicarboxylate (PubChem CID 177273204) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 6-O-benzyl 2-O-tert-butyl (7S)-8-cyano-7-methyl-9-oxo-2,6-diazaspiro[3.5]nonane-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-benzyl 2-O-tert-butyl (7S)-8-cyano-7-methyl-9-oxo-2,6-diazaspiro[3.5]nonane-2,6-dicarboxylate
PubChem CID177273204
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name6-O-benzyl 2-O-tert-butyl (7S)-8-cyano-7-methyl-9-oxo-2,6-diazaspiro[3.5]nonane-2,6-dicarboxylate
SMILESC[C@H]1C(C#N)C(=O)C2(CN(C(=O)OC(C)(C)C)C2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H27N3O5/c1-15-17(10-23)18(26)22(12-24(13-22)19(27)30-21(2,3)4)14-25(15)20(28)29-11-16-8-6-5-7-9-16/h5-9,15,17H,11-14H2,1-4H3/t15-,17?/m0/s1
InChIKeyXQVZCNRYPGOMJZ-MYJWUSKBSA-N
XLogP2.97
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-O-benzyl 2-O-tert-butyl (7S)-8-cyano-7-methyl-9-oxo-2,6-diazaspiro[3.5]nonane-2,6-dicarboxylate with MolForge

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Related Compounds

1-O-benzyl 5-O-tert-butyl (3aR,6aR)-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-1,5-dicarboxylate
CID 163283934
1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 86686409
6-O-benzyl 2-O-tert-butyl 8-fluoro-8-(hydroxymethyl)-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate
CID 155893237
(5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 155893633
benzyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
CID 21098167
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid
CID 130942511
1-O-benzyl 4-O-tert-butyl (2S,6R)-2-(cyanomethyl)-6-methylpiperazine-1,4-dicarboxylate
CID 154729938
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
2-O-benzyl 8-O-tert-butyl (3S)-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate
CID 124518922
4-O-benzyl 1-O-tert-butyl (2R,6S)-2,6-dimethylpiperazine-1,4-dicarboxylate;benzyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate
CID 161087468
benzyl (2S,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 118115737
2-O-benzyl 5-O-tert-butyl 3a-O-ethyl (3aS,6aS)-6a-phenyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate
CID 71305274

Frequently Asked Questions

What is the IUPAC name of 6-O-benzyl 2-O-tert-butyl (7S)-8-cyano-7-methyl-9-oxo-2,6-diazaspiro[3.5]nonane-2,6-dicarboxylate?
The IUPAC name of 6-O-benzyl 2-O-tert-butyl (7S)-8-cyano-7-methyl-9-oxo-2,6-diazaspiro[3.5]nonane-2,6-dicarboxylate (CID 177273204) is 6-O-benzyl 2-O-tert-butyl (7S)-8-cyano-7-methyl-9-oxo-2,6-diazaspiro[3.5]nonane-2,6-dicarboxylate.
What is the SMILES notation for 6-O-benzyl 2-O-tert-butyl (7S)-8-cyano-7-methyl-9-oxo-2,6-diazaspiro[3.5]nonane-2,6-dicarboxylate?
The canonical SMILES for 6-O-benzyl 2-O-tert-butyl (7S)-8-cyano-7-methyl-9-oxo-2,6-diazaspiro[3.5]nonane-2,6-dicarboxylate is C[C@H]1C(C#N)C(=O)C2(CN(C(=O)OC(C)(C)C)C2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 6-O-benzyl 2-O-tert-butyl (7S)-8-cyano-7-methyl-9-oxo-2,6-diazaspiro[3.5]nonane-2,6-dicarboxylate?
The InChIKey is XQVZCNRYPGOMJZ-MYJWUSKBSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-15-17(10-23)18(26)22(12-24(13-22)19(27)30-21(2,3)4)14-25(15)20(28)29-11-16-8-6-5-7-9-16/h5-9,15,17H,11-14H2,1-4H3/t15-,17?/m0/s1.
What are the key properties of 6-O-benzyl 2-O-tert-butyl (7S)-8-cyano-7-methyl-9-oxo-2,6-diazaspiro[3.5]nonane-2,6-dicarboxylate?
6-O-benzyl 2-O-tert-butyl (7S)-8-cyano-7-methyl-9-oxo-2,6-diazaspiro[3.5]nonane-2,6-dicarboxylate has a molecular weight of 413.47 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-benzyl 2-O-tert-butyl (7S)-8-cyano-7-methyl-9-oxo-2,6-diazaspiro[3.5]nonane-2,6-dicarboxylate is sourced from PubChem (CID 177273204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).