8-O-benzyl 7-O-tert-butyl (5R,8S)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7,8-dicarboxylate

C19H23N3O6 — CID 101015518

IUPAC8-O-benzyl 7-O-tert-butyl (5R,8S)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7,8-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@]2(C[C@H]1C(=O)OCc1ccccc1)NC(=O)NC2=O
InChIInChI=1S/C19H23N3O6/c1-18(2,3)28-17(26)22-11-19(15(24)20-16(25)21-19)9-13(22)14(23)27-10-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H2,20,21,24,25)/t13-,19+/m0/s1
InChIKeyJSOSESAAIQCATM-ORAYPTAESA-N
MW389.41 g/mol
LogP1.32
Rot. Bonds3

About 8-O-benzyl 7-O-tert-butyl (5R,8S)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7,8-dicarboxylate

8-O-benzyl 7-O-tert-butyl (5R,8S)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7,8-dicarboxylate (PubChem CID 101015518) has the molecular formula C19H23N3O6 and a molecular weight of 389.41 g/mol. Its IUPAC name is 8-O-benzyl 7-O-tert-butyl (5R,8S)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7,8-dicarboxylate.

Molecular Properties

Compound Name8-O-benzyl 7-O-tert-butyl (5R,8S)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7,8-dicarboxylate
PubChem CID101015518
Molecular FormulaC19H23N3O6
Molecular Weight389.41 g/mol
Exact Mass389.16
IUPAC Name8-O-benzyl 7-O-tert-butyl (5R,8S)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7,8-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@]2(C[C@H]1C(=O)OCc1ccccc1)NC(=O)NC2=O
InChIInChI=1S/C19H23N3O6/c1-18(2,3)28-17(26)22-11-19(15(24)20-16(25)21-19)9-13(22)14(23)27-10-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H2,20,21,24,25)/t13-,19+/m0/s1
InChIKeyJSOSESAAIQCATM-ORAYPTAESA-N
XLogP1.32
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

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2-O-benzyl 1-O-tert-butyl (2S,4S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate
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2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
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CID 58030139
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
2-O-benzyl 1-O-tert-butyl (2S)-4-hydroxy-3-oxopyrrolidine-1,2-dicarboxylate
CID 91507065
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
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4-O-benzyl 3-O-tert-butyl (4S)-6-oxo-1,3-oxazinane-3,4-dicarboxylate
CID 10568792
2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate
CID 67807458
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-fluorophenoxy)methylsulfanylmethyl]pyrrolidine-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 8-O-benzyl 7-O-tert-butyl (5R,8S)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7,8-dicarboxylate?
The IUPAC name of 8-O-benzyl 7-O-tert-butyl (5R,8S)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7,8-dicarboxylate (CID 101015518) is 8-O-benzyl 7-O-tert-butyl (5R,8S)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7,8-dicarboxylate.
What is the SMILES notation for 8-O-benzyl 7-O-tert-butyl (5R,8S)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7,8-dicarboxylate?
The canonical SMILES for 8-O-benzyl 7-O-tert-butyl (5R,8S)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7,8-dicarboxylate is CC(C)(C)OC(=O)N1C[C@@]2(C[C@H]1C(=O)OCc1ccccc1)NC(=O)NC2=O.
What is the InChIKey of 8-O-benzyl 7-O-tert-butyl (5R,8S)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7,8-dicarboxylate?
The InChIKey is JSOSESAAIQCATM-ORAYPTAESA-N. The full InChI is InChI=1S/C19H23N3O6/c1-18(2,3)28-17(26)22-11-19(15(24)20-16(25)21-19)9-13(22)14(23)27-10-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H2,20,21,24,25)/t13-,19+/m0/s1.
What are the key properties of 8-O-benzyl 7-O-tert-butyl (5R,8S)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7,8-dicarboxylate?
8-O-benzyl 7-O-tert-butyl (5R,8S)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7,8-dicarboxylate has a molecular weight of 389.41 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-benzyl 7-O-tert-butyl (5R,8S)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7,8-dicarboxylate is sourced from PubChem (CID 101015518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).