benzyl (5S)-6-acetyloxy-2-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C17H21NO5 — CID 134939394

IUPACbenzyl (5S)-6-acetyloxy-2-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(=O)OC1CC2C(O)CC[C@@H]1N2C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO5/c1-11(19)23-16-9-14-15(20)8-7-13(16)18(14)17(21)22-10-12-5-3-2-4-6-12/h2-6,13-16,20H,7-10H2,1H3/t13-,14?,15?,16?/m0/s1
InChIKeyWMHHKJWVISDMGD-CUUNVARJSA-N
MW319.36 g/mol
LogP1.85
Rot. Bonds3

About benzyl (5S)-6-acetyloxy-2-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl (5S)-6-acetyloxy-2-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 134939394) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is benzyl (5S)-6-acetyloxy-2-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl (5S)-6-acetyloxy-2-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID134939394
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namebenzyl (5S)-6-acetyloxy-2-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(=O)OC1CC2C(O)CC[C@@H]1N2C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO5/c1-11(19)23-16-9-14-15(20)8-7-13(16)18(14)17(21)22-10-12-5-3-2-4-6-12/h2-6,13-16,20H,7-10H2,1H3/t13-,14?,15?,16?/m0/s1
InChIKeyWMHHKJWVISDMGD-CUUNVARJSA-N
XLogP1.85
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (5S)-6-acetyloxy-2-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl (5S)-6-acetyloxy-2-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 134939394) is benzyl (5S)-6-acetyloxy-2-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl (5S)-6-acetyloxy-2-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl (5S)-6-acetyloxy-2-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(=O)OC1CC2C(O)CC[C@@H]1N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (5S)-6-acetyloxy-2-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is WMHHKJWVISDMGD-CUUNVARJSA-N. The full InChI is InChI=1S/C17H21NO5/c1-11(19)23-16-9-14-15(20)8-7-13(16)18(14)17(21)22-10-12-5-3-2-4-6-12/h2-6,13-16,20H,7-10H2,1H3/t13-,14?,15?,16?/m0/s1.
What are the key properties of benzyl (5S)-6-acetyloxy-2-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl (5S)-6-acetyloxy-2-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S)-6-acetyloxy-2-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 134939394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).