methyl (2S,3S,5S)-7-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

C17H23NO3 — CID 71461623

IUPACmethyl (2S,3S,5S)-7-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2C(O)C[C@H](C[C@@H]1c1ccc(C)cc1)N2C
InChIInChI=1S/C17H23NO3/c1-10-4-6-11(7-5-10)13-8-12-9-14(19)16(18(12)2)15(13)17(20)21-3/h4-7,12-16,19H,8-9H2,1-3H3/t12-,13+,14?,15-,16?/m0/s1
InChIKeyFKFWKGGBTFGKFN-LXINESAQSA-N
MW289.38 g/mol
LogP1.71
Rot. Bonds2

About methyl (2S,3S,5S)-7-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (2S,3S,5S)-7-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 71461623) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl (2S,3S,5S)-7-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,5S)-7-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID71461623
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Namemethyl (2S,3S,5S)-7-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2C(O)C[C@H](C[C@@H]1c1ccc(C)cc1)N2C
InChIInChI=1S/C17H23NO3/c1-10-4-6-11(7-5-10)13-8-12-9-14(19)16(18(12)2)15(13)17(20)21-3/h4-7,12-16,19H,8-9H2,1-3H3/t12-,13+,14?,15-,16?/m0/s1
InChIKeyFKFWKGGBTFGKFN-LXINESAQSA-N
XLogP1.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3S,5S)-7-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,5S)-7-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (2S,3S,5S)-7-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 71461623) is methyl (2S,3S,5S)-7-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,5S)-7-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,5S)-7-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@@H]1C2C(O)C[C@H](C[C@@H]1c1ccc(C)cc1)N2C.
What is the InChIKey of methyl (2S,3S,5S)-7-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is FKFWKGGBTFGKFN-LXINESAQSA-N. The full InChI is InChI=1S/C17H23NO3/c1-10-4-6-11(7-5-10)13-8-12-9-14(19)16(18(12)2)15(13)17(20)21-3/h4-7,12-16,19H,8-9H2,1-3H3/t12-,13+,14?,15-,16?/m0/s1.
What are the key properties of methyl (2S,3S,5S)-7-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (2S,3S,5S)-7-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,5S)-7-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 71461623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).