methyl 2-[4-[[(1R,3S,5S)-3-methyl-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]methyl]phenyl]benzoate

C22H25NO3 — CID 90680665

IUPACmethyl 2-[4-[[(1R,3S,5S)-3-methyl-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CN2C[C@H]3C[C@H](C)C[C@@H]2O3)cc1
InChIInChI=1S/C22H25NO3/c1-15-11-18-14-23(21(12-15)26-18)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22(24)25-2/h3-10,15,18,21H,11-14H2,1-2H3/t15-,18+,21-/m0/s1
InChIKeyMELVEFIJNDKOIJ-KLHJMIIUSA-N
MW351.45 g/mol
LogP4.10
Rot. Bonds4

About methyl 2-[4-[[(1R,3S,5S)-3-methyl-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]methyl]phenyl]benzoate

methyl 2-[4-[[(1R,3S,5S)-3-methyl-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]methyl]phenyl]benzoate (PubChem CID 90680665) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is methyl 2-[4-[[(1R,3S,5S)-3-methyl-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[(1R,3S,5S)-3-methyl-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]methyl]phenyl]benzoate
PubChem CID90680665
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Namemethyl 2-[4-[[(1R,3S,5S)-3-methyl-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CN2C[C@H]3C[C@H](C)C[C@@H]2O3)cc1
InChIInChI=1S/C22H25NO3/c1-15-11-18-14-23(21(12-15)26-18)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22(24)25-2/h3-10,15,18,21H,11-14H2,1-2H3/t15-,18+,21-/m0/s1
InChIKeyMELVEFIJNDKOIJ-KLHJMIIUSA-N
XLogP4.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(1R,3S,5S)-3-methyl-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[[(1R,3S,5S)-3-methyl-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]methyl]phenyl]benzoate (CID 90680665) is methyl 2-[4-[[(1R,3S,5S)-3-methyl-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[[(1R,3S,5S)-3-methyl-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[[(1R,3S,5S)-3-methyl-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]methyl]phenyl]benzoate is COC(=O)c1ccccc1-c1ccc(CN2C[C@H]3C[C@H](C)C[C@@H]2O3)cc1.
What is the InChIKey of methyl 2-[4-[[(1R,3S,5S)-3-methyl-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]methyl]phenyl]benzoate?
The InChIKey is MELVEFIJNDKOIJ-KLHJMIIUSA-N. The full InChI is InChI=1S/C22H25NO3/c1-15-11-18-14-23(21(12-15)26-18)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22(24)25-2/h3-10,15,18,21H,11-14H2,1-2H3/t15-,18+,21-/m0/s1.
What are the key properties of methyl 2-[4-[[(1R,3S,5S)-3-methyl-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]methyl]phenyl]benzoate?
methyl 2-[4-[[(1R,3S,5S)-3-methyl-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]methyl]phenyl]benzoate has a molecular weight of 351.45 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(1R,3S,5S)-3-methyl-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 90680665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).