3-O-benzyl 7-O-tert-butyl (1R,5S)-6-oxa-3,7-diazabicyclo[3.2.1]octane-3,7-dicarboxylate

C18H24N2O5 — CID 177492695

IUPAC3-O-benzyl 7-O-tert-butyl (1R,5S)-6-oxa-3,7-diazabicyclo[3.2.1]octane-3,7-dicarboxylate
SMILESCC(C)(C)OC(=O)N1O[C@H]2C[C@@H]1CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C18H24N2O5/c1-18(2,3)24-17(22)20-14-9-15(25-20)11-19(10-14)16(21)23-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3/t14-,15+/m1/s1
InChIKeyAWGASIPOXKIDBX-CABCVRRESA-N
MW348.40 g/mol
LogP2.95
Rot. Bonds2

About 3-O-benzyl 7-O-tert-butyl (1R,5S)-6-oxa-3,7-diazabicyclo[3.2.1]octane-3,7-dicarboxylate

3-O-benzyl 7-O-tert-butyl (1R,5S)-6-oxa-3,7-diazabicyclo[3.2.1]octane-3,7-dicarboxylate (PubChem CID 177492695) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is 3-O-benzyl 7-O-tert-butyl (1R,5S)-6-oxa-3,7-diazabicyclo[3.2.1]octane-3,7-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 7-O-tert-butyl (1R,5S)-6-oxa-3,7-diazabicyclo[3.2.1]octane-3,7-dicarboxylate
PubChem CID177492695
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name3-O-benzyl 7-O-tert-butyl (1R,5S)-6-oxa-3,7-diazabicyclo[3.2.1]octane-3,7-dicarboxylate
SMILESCC(C)(C)OC(=O)N1O[C@H]2C[C@@H]1CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C18H24N2O5/c1-18(2,3)24-17(22)20-14-9-15(25-20)11-19(10-14)16(21)23-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3/t14-,15+/m1/s1
InChIKeyAWGASIPOXKIDBX-CABCVRRESA-N
XLogP2.95
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-O-benzyl 7-O-tert-butyl (1R,5S)-6-oxa-3,7-diazabicyclo[3.2.1]octane-3,7-dicarboxylate with MolForge

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Related Compounds

3-O-benzyl 9-O-tert-butyl 3,7,9-triazabicyclo[3.3.1]nonane-3,9-dicarboxylate
CID 121229314
tert-butyl (4aS)-4-(1-phenylmethoxycarbonylazetidin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
CID 176826814
tert-butyl (1S,5R)-6-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175984588
benzyl 3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate
CID 67183663
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833
(2R,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylic acid
CID 163335581
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
CID 90773758
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
CID 59066098
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl 3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 158771336
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

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 7-O-tert-butyl (1R,5S)-6-oxa-3,7-diazabicyclo[3.2.1]octane-3,7-dicarboxylate?
The IUPAC name of 3-O-benzyl 7-O-tert-butyl (1R,5S)-6-oxa-3,7-diazabicyclo[3.2.1]octane-3,7-dicarboxylate (CID 177492695) is 3-O-benzyl 7-O-tert-butyl (1R,5S)-6-oxa-3,7-diazabicyclo[3.2.1]octane-3,7-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 7-O-tert-butyl (1R,5S)-6-oxa-3,7-diazabicyclo[3.2.1]octane-3,7-dicarboxylate?
The canonical SMILES for 3-O-benzyl 7-O-tert-butyl (1R,5S)-6-oxa-3,7-diazabicyclo[3.2.1]octane-3,7-dicarboxylate is CC(C)(C)OC(=O)N1O[C@H]2C[C@@H]1CN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of 3-O-benzyl 7-O-tert-butyl (1R,5S)-6-oxa-3,7-diazabicyclo[3.2.1]octane-3,7-dicarboxylate?
The InChIKey is AWGASIPOXKIDBX-CABCVRRESA-N. The full InChI is InChI=1S/C18H24N2O5/c1-18(2,3)24-17(22)20-14-9-15(25-20)11-19(10-14)16(21)23-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of 3-O-benzyl 7-O-tert-butyl (1R,5S)-6-oxa-3,7-diazabicyclo[3.2.1]octane-3,7-dicarboxylate?
3-O-benzyl 7-O-tert-butyl (1R,5S)-6-oxa-3,7-diazabicyclo[3.2.1]octane-3,7-dicarboxylate has a molecular weight of 348.40 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 7-O-tert-butyl (1R,5S)-6-oxa-3,7-diazabicyclo[3.2.1]octane-3,7-dicarboxylate is sourced from PubChem (CID 177492695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).