benzyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C16H21NO3 — CID 11054920

IUPACbenzyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1[C@@H]2CC[C@H]1[C@H](C(=O)OCc1ccccc1)[C@@H](O)C2
InChIInChI=1S/C16H21NO3/c1-17-12-7-8-13(17)15(14(18)9-12)16(19)20-10-11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14+,15+/m1/s1
InChIKeyZDVSNDYXSPDFEW-QPSCCSFWSA-N
MW275.35 g/mol
LogP1.57
Rot. Bonds3

About benzyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

benzyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 11054920) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is benzyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID11054920
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namebenzyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1[C@@H]2CC[C@H]1[C@H](C(=O)OCc1ccccc1)[C@@H](O)C2
InChIInChI=1S/C16H21NO3/c1-17-12-7-8-13(17)15(14(18)9-12)16(19)20-10-11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14+,15+/m1/s1
InChIKeyZDVSNDYXSPDFEW-QPSCCSFWSA-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 benzyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

2-phenylethyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11033567
ethyl (1S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 161298426
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
[4-(aminomethyl)benzoyl] (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 18651112
methyl (1S,2S,3S,5S)-3-benzoylsulfanyl-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 165363732
methyl (1R,2S,3S,5S)-3-benzoylsulfanyl-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 101171127
benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10610494
methyl 8-methyl-3-[4-(2-phenylethyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 22896928
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid chloride
CID 53313515
methyl (1R,3S)-8-methyl-3-[4-(3-phenylpropyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 71717275
dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59449188

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of benzyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 11054920) is benzyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for benzyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for benzyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is CN1[C@@H]2CC[C@H]1[C@H](C(=O)OCc1ccccc1)[C@@H](O)C2.
What is the InChIKey of benzyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is ZDVSNDYXSPDFEW-QPSCCSFWSA-N. The full InChI is InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)15(14(18)9-12)16(19)20-10-11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14+,15+/m1/s1.
What are the key properties of benzyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
benzyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-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 benzyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 11054920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).