methyl (1R,2R,5R,6S)-8-benzyl-2-hydroxy-8-azabicyclo[3.2.1]octane-6-carboxylate

C16H21NO3 — CID 10540354

IUPACmethyl (1R,2R,5R,6S)-8-benzyl-2-hydroxy-8-azabicyclo[3.2.1]octane-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]2[C@H](O)CC[C@H]1N2Cc1ccccc1
InChIInChI=1S/C16H21NO3/c1-20-16(19)12-9-14-15(18)8-7-13(12)17(14)10-11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14+,15+/m0/s1
InChIKeyXOBVOZQKIGWSTR-GBJTYRQASA-N
MW275.35 g/mol
LogP1.57
Rot. Bonds3

About methyl (1R,2R,5R,6S)-8-benzyl-2-hydroxy-8-azabicyclo[3.2.1]octane-6-carboxylate

methyl (1R,2R,5R,6S)-8-benzyl-2-hydroxy-8-azabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 10540354) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl (1R,2R,5R,6S)-8-benzyl-2-hydroxy-8-azabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5R,6S)-8-benzyl-2-hydroxy-8-azabicyclo[3.2.1]octane-6-carboxylate
PubChem CID10540354
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl (1R,2R,5R,6S)-8-benzyl-2-hydroxy-8-azabicyclo[3.2.1]octane-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]2[C@H](O)CC[C@H]1N2Cc1ccccc1
InChIInChI=1S/C16H21NO3/c1-20-16(19)12-9-14-15(18)8-7-13(12)17(14)10-11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14+,15+/m0/s1
InChIKeyXOBVOZQKIGWSTR-GBJTYRQASA-N
XLogP1.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,2R,5R,6S)-8-benzyl-2-hydroxy-8-azabicyclo[3.2.1]octane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5R,6S)-8-benzyl-2-hydroxy-8-azabicyclo[3.2.1]octane-6-carboxylate?
The IUPAC name of methyl (1R,2R,5R,6S)-8-benzyl-2-hydroxy-8-azabicyclo[3.2.1]octane-6-carboxylate (CID 10540354) is methyl (1R,2R,5R,6S)-8-benzyl-2-hydroxy-8-azabicyclo[3.2.1]octane-6-carboxylate.
What is the SMILES notation for methyl (1R,2R,5R,6S)-8-benzyl-2-hydroxy-8-azabicyclo[3.2.1]octane-6-carboxylate?
The canonical SMILES for methyl (1R,2R,5R,6S)-8-benzyl-2-hydroxy-8-azabicyclo[3.2.1]octane-6-carboxylate is COC(=O)[C@H]1C[C@@H]2[C@H](O)CC[C@H]1N2Cc1ccccc1.
What is the InChIKey of methyl (1R,2R,5R,6S)-8-benzyl-2-hydroxy-8-azabicyclo[3.2.1]octane-6-carboxylate?
The InChIKey is XOBVOZQKIGWSTR-GBJTYRQASA-N. The full InChI is InChI=1S/C16H21NO3/c1-20-16(19)12-9-14-15(18)8-7-13(12)17(14)10-11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14+,15+/m0/s1.
What are the key properties of methyl (1R,2R,5R,6S)-8-benzyl-2-hydroxy-8-azabicyclo[3.2.1]octane-6-carboxylate?
methyl (1R,2R,5R,6S)-8-benzyl-2-hydroxy-8-azabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5R,6S)-8-benzyl-2-hydroxy-8-azabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 10540354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).