3-O-benzyl 8-O-tert-butyl (1S,5R)-2-[(1S)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate

C21H30N2O5 — CID 176778283

IUPAC3-O-benzyl 8-O-tert-butyl (1S,5R)-2-[(1S)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
SMILESC[C@H](O)C1[C@@H]2CC[C@H](CN1C(=O)OCc1ccccc1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H30N2O5/c1-14(24)18-17-11-10-16(23(17)20(26)28-21(2,3)4)12-22(18)19(25)27-13-15-8-6-5-7-9-15/h5-9,14,16-18,24H,10-13H2,1-4H3/t14-,16+,17-,18?/m0/s1
InChIKeyIJDWHTANUZEWHF-VVHKBJRUSA-N
MW390.48 g/mol
LogP3.16
Rot. Bonds3

About 3-O-benzyl 8-O-tert-butyl (1S,5R)-2-[(1S)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate

3-O-benzyl 8-O-tert-butyl (1S,5R)-2-[(1S)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate (PubChem CID 176778283) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is 3-O-benzyl 8-O-tert-butyl (1S,5R)-2-[(1S)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 8-O-tert-butyl (1S,5R)-2-[(1S)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
PubChem CID176778283
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name3-O-benzyl 8-O-tert-butyl (1S,5R)-2-[(1S)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
SMILESC[C@H](O)C1[C@@H]2CC[C@H](CN1C(=O)OCc1ccccc1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H30N2O5/c1-14(24)18-17-11-10-16(23(17)20(26)28-21(2,3)4)12-22(18)19(25)27-13-15-8-6-5-7-9-15/h5-9,14,16-18,24H,10-13H2,1-4H3/t14-,16+,17-,18?/m0/s1
InChIKeyIJDWHTANUZEWHF-VVHKBJRUSA-N
XLogP3.16
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-O-benzyl 8-O-tert-butyl (1S,5R)-2-[(1S)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate with MolForge

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Related Compounds

6-O-benzyl 2-O-tert-butyl (1S,5R)-9-methyl-2,6-diazabicyclo[3.2.2]nonane-2,6-dicarboxylate
CID 142494581
3-O-benzyl 8-O-tert-butyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
CID 171506438
1-O-benzyl 4-O-tert-butyl (3aS,6aS)-5-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
CID 57332592
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
tert-butyl (1R,2S,5S)-3-benzyl-2-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167494917
tert-butyl 3-benzyl-2-(2,3-dihydroxypropyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176790658
3-O-benzyl 9-O-tert-butyl 3,7,9-triazabicyclo[3.3.1]nonane-3,9-dicarboxylate
CID 121229314
4-O-benzyl 1-O-tert-butyl 6-O-methyl (3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4,6-tricarboxylate
CID 67476394
benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10610494
3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-hydroxy-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 146617309
4-O,5-O-dibenzyl 1-O-tert-butyl (3aS,4R,6aR)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,4,5-tricarboxylate
CID 170612287
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanoic acid
CID 156633155

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 8-O-tert-butyl (1S,5R)-2-[(1S)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate?
The IUPAC name of 3-O-benzyl 8-O-tert-butyl (1S,5R)-2-[(1S)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate (CID 176778283) is 3-O-benzyl 8-O-tert-butyl (1S,5R)-2-[(1S)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 8-O-tert-butyl (1S,5R)-2-[(1S)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate?
The canonical SMILES for 3-O-benzyl 8-O-tert-butyl (1S,5R)-2-[(1S)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate is C[C@H](O)C1[C@@H]2CC[C@H](CN1C(=O)OCc1ccccc1)N2C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-benzyl 8-O-tert-butyl (1S,5R)-2-[(1S)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate?
The InChIKey is IJDWHTANUZEWHF-VVHKBJRUSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-14(24)18-17-11-10-16(23(17)20(26)28-21(2,3)4)12-22(18)19(25)27-13-15-8-6-5-7-9-15/h5-9,14,16-18,24H,10-13H2,1-4H3/t14-,16+,17-,18?/m0/s1.
What are the key properties of 3-O-benzyl 8-O-tert-butyl (1S,5R)-2-[(1S)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate?
3-O-benzyl 8-O-tert-butyl (1S,5R)-2-[(1S)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate has a molecular weight of 390.48 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 8-O-tert-butyl (1S,5R)-2-[(1S)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate is sourced from PubChem (CID 176778283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).