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

C20H27FN2O5 — CID 155893237

IUPAC6-O-benzyl 2-O-tert-butyl 8-fluoro-8-(hydroxymethyl)-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CN(C(=O)OCc3ccccc3)CC2(F)CO)C1
InChIInChI=1S/C20H27FN2O5/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/h4-8,24H,9-14H2,1-3H3
InChIKeyADRRIOCIELADMW-UHFFFAOYSA-N
MW394.44 g/mol
LogP2.58
Rot. Bonds3

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

6-O-benzyl 2-O-tert-butyl 8-fluoro-8-(hydroxymethyl)-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate (PubChem CID 155893237) has the molecular formula C20H27FN2O5 and a molecular weight of 394.44 g/mol. Its IUPAC name is 6-O-benzyl 2-O-tert-butyl 8-fluoro-8-(hydroxymethyl)-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-benzyl 2-O-tert-butyl 8-fluoro-8-(hydroxymethyl)-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate
PubChem CID155893237
Molecular FormulaC20H27FN2O5
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name6-O-benzyl 2-O-tert-butyl 8-fluoro-8-(hydroxymethyl)-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CN(C(=O)OCc3ccccc3)CC2(F)CO)C1
InChIInChI=1S/C20H27FN2O5/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/h4-8,24H,9-14H2,1-3H3
InChIKeyADRRIOCIELADMW-UHFFFAOYSA-N
XLogP2.58
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-O-benzyl 2-O-tert-butyl 8-fluoro-8-(hydroxymethyl)-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate with MolForge

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Related Compounds

(5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 155893633
benzyl 3-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]azetidine-1-carboxylate
CID 170985624
4-O-benzyl 1-O-tert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate
CID 178167001
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]azetidine-1-carboxylate
CID 165367597
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
tert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 178200596
3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 91090343
benzyl 4-[1,3-dihydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate
CID 177118557
9-O-benzyl 2-O-tert-butyl (5R)-2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate
CID 97111040
(4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid
CID 97110966
tert-butyl 3-formyl-3-phenylmethoxyazetidine-1-carboxylate
CID 115052850

Frequently Asked Questions

What is the IUPAC name of 6-O-benzyl 2-O-tert-butyl 8-fluoro-8-(hydroxymethyl)-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate?
The IUPAC name of 6-O-benzyl 2-O-tert-butyl 8-fluoro-8-(hydroxymethyl)-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate (CID 155893237) is 6-O-benzyl 2-O-tert-butyl 8-fluoro-8-(hydroxymethyl)-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate.
What is the SMILES notation for 6-O-benzyl 2-O-tert-butyl 8-fluoro-8-(hydroxymethyl)-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate?
The canonical SMILES for 6-O-benzyl 2-O-tert-butyl 8-fluoro-8-(hydroxymethyl)-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate is CC(C)(C)OC(=O)N1CC2(CN(C(=O)OCc3ccccc3)CC2(F)CO)C1.
What is the InChIKey of 6-O-benzyl 2-O-tert-butyl 8-fluoro-8-(hydroxymethyl)-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate?
The InChIKey is ADRRIOCIELADMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O5/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/h4-8,24H,9-14H2,1-3H3.
What are the key properties of 6-O-benzyl 2-O-tert-butyl 8-fluoro-8-(hydroxymethyl)-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate?
6-O-benzyl 2-O-tert-butyl 8-fluoro-8-(hydroxymethyl)-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate has a molecular weight of 394.44 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-benzyl 2-O-tert-butyl 8-fluoro-8-(hydroxymethyl)-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate is sourced from PubChem (CID 155893237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).