6-O-benzyl 2-O-tert-butyl (8S)-8-fluoro-8-formyl-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate

C20H25FN2O5 — CID 135030360

IUPAC6-O-benzyl 2-O-tert-butyl (8S)-8-fluoro-8-formyl-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CN(C(=O)OCc3ccccc3)C[C@]2(F)C=O)C1
InChIInChI=1S/C20H25FN2O5/c1-18(2,3)28-17(26)22-10-19(11-22)12-23(13-20(19,21)14-24)16(25)27-9-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3/t20-/m0/s1
InChIKeyJSNATCKSNRWYFP-FQEVSTJZSA-N
MW392.43 g/mol
LogP2.78
Rot. Bonds3

About 6-O-benzyl 2-O-tert-butyl (8S)-8-fluoro-8-formyl-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate

6-O-benzyl 2-O-tert-butyl (8S)-8-fluoro-8-formyl-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate (PubChem CID 135030360) has the molecular formula C20H25FN2O5 and a molecular weight of 392.43 g/mol. Its IUPAC name is 6-O-benzyl 2-O-tert-butyl (8S)-8-fluoro-8-formyl-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-benzyl 2-O-tert-butyl (8S)-8-fluoro-8-formyl-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate
PubChem CID135030360
Molecular FormulaC20H25FN2O5
Molecular Weight392.43 g/mol
Exact Mass392.17
IUPAC Name6-O-benzyl 2-O-tert-butyl (8S)-8-fluoro-8-formyl-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CN(C(=O)OCc3ccccc3)C[C@]2(F)C=O)C1
InChIInChI=1S/C20H25FN2O5/c1-18(2,3)28-17(26)22-10-19(11-22)12-23(13-20(19,21)14-24)16(25)27-9-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3/t20-/m0/s1
InChIKeyJSNATCKSNRWYFP-FQEVSTJZSA-N
XLogP2.78
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-O-benzyl 2-O-tert-butyl (8S)-8-fluoro-8-formyl-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate?
The IUPAC name of 6-O-benzyl 2-O-tert-butyl (8S)-8-fluoro-8-formyl-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate (CID 135030360) is 6-O-benzyl 2-O-tert-butyl (8S)-8-fluoro-8-formyl-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate.
What is the SMILES notation for 6-O-benzyl 2-O-tert-butyl (8S)-8-fluoro-8-formyl-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate?
The canonical SMILES for 6-O-benzyl 2-O-tert-butyl (8S)-8-fluoro-8-formyl-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate is CC(C)(C)OC(=O)N1CC2(CN(C(=O)OCc3ccccc3)C[C@]2(F)C=O)C1.
What is the InChIKey of 6-O-benzyl 2-O-tert-butyl (8S)-8-fluoro-8-formyl-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate?
The InChIKey is JSNATCKSNRWYFP-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H25FN2O5/c1-18(2,3)28-17(26)22-10-19(11-22)12-23(13-20(19,21)14-24)16(25)27-9-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3/t20-/m0/s1.
What are the key properties of 6-O-benzyl 2-O-tert-butyl (8S)-8-fluoro-8-formyl-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate?
6-O-benzyl 2-O-tert-butyl (8S)-8-fluoro-8-formyl-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate has a molecular weight of 392.43 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-benzyl 2-O-tert-butyl (8S)-8-fluoro-8-formyl-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate is sourced from PubChem (CID 135030360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).