[(1R,3R,5R,6S)-2-[acetyloxy(phenyl)methyl]-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate

C19H25NO5 — CID 175665197

IUPAC[(1R,3R,5R,6S)-2-[acetyloxy(phenyl)methyl]-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate
SMILESCC(=O)OC(c1ccccc1)C1[C@H]2C[C@H](O)[C@@H](C[C@H]1OC(C)=O)N2C
InChIInChI=1S/C19H25NO5/c1-11(21)24-17-10-14-16(23)9-15(20(14)3)18(17)19(25-12(2)22)13-7-5-4-6-8-13/h4-8,14-19,23H,9-10H2,1-3H3/t14-,15-,16+,17-,18?,19?/m1/s1
InChIKeyYTDSZDUNGONIKQ-XGUBDDBMSA-N
MW347.41 g/mol
LogP1.68
Rot. Bonds4

About [(1R,3R,5R,6S)-2-[acetyloxy(phenyl)methyl]-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate

[(1R,3R,5R,6S)-2-[acetyloxy(phenyl)methyl]-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate (PubChem CID 175665197) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is [(1R,3R,5R,6S)-2-[acetyloxy(phenyl)methyl]-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate.

Molecular Properties

Compound Name[(1R,3R,5R,6S)-2-[acetyloxy(phenyl)methyl]-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate
PubChem CID175665197
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name[(1R,3R,5R,6S)-2-[acetyloxy(phenyl)methyl]-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate
SMILESCC(=O)OC(c1ccccc1)C1[C@H]2C[C@H](O)[C@@H](C[C@H]1OC(C)=O)N2C
InChIInChI=1S/C19H25NO5/c1-11(21)24-17-10-14-16(23)9-15(20(14)3)18(17)19(25-12(2)22)13-7-5-4-6-8-13/h4-8,14-19,23H,9-10H2,1-3H3/t14-,15-,16+,17-,18?,19?/m1/s1
InChIKeyYTDSZDUNGONIKQ-XGUBDDBMSA-N
XLogP1.68
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,3R,5R,6S)-2-[acetyloxy(phenyl)methyl]-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate with MolForge

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Related Compounds

Anisodamine
CID 6918612
(6-Hydroxy-8-methyl-8-azabicyclo(3.2.1)octan-3-yl) 3-hydroxy-2-phenylpropanoate
CID 2198
Benzoic acid 2-hydroxymethyl-8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44279113
[(3S,5S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 6710677
3-[Bis-(4-fluoro-phenyl)-methoxy]-6-hydroxy-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44322286
(S)-3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-bicyclo[3.2.1]octan-6-ol
CID 44340198
(R)-3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-bicyclo[3.2.1]octan-6-ol
CID 44340503
[(3R)-2-(hydroxymethyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
CID 44345244
(3S,6R)-3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-bicyclo[3.2.1]octan-6-ol
CID 44400186
(3S,6S)-3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-bicyclo[3.2.1]octan-6-ol
CID 44400216
(3S,6S)-3-Benzhydryloxy-8-methyl-8-aza-bicyclo[3.2.1]octan-6-ol
CID 44400296
6-Hydroxyhyoscyamine
CID 139033153

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5R,6S)-2-[acetyloxy(phenyl)methyl]-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate?
The IUPAC name of [(1R,3R,5R,6S)-2-[acetyloxy(phenyl)methyl]-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate (CID 175665197) is [(1R,3R,5R,6S)-2-[acetyloxy(phenyl)methyl]-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate.
What is the SMILES notation for [(1R,3R,5R,6S)-2-[acetyloxy(phenyl)methyl]-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate?
The canonical SMILES for [(1R,3R,5R,6S)-2-[acetyloxy(phenyl)methyl]-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate is CC(=O)OC(c1ccccc1)C1[C@H]2C[C@H](O)[C@@H](C[C@H]1OC(C)=O)N2C.
What is the InChIKey of [(1R,3R,5R,6S)-2-[acetyloxy(phenyl)methyl]-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate?
The InChIKey is YTDSZDUNGONIKQ-XGUBDDBMSA-N. The full InChI is InChI=1S/C19H25NO5/c1-11(21)24-17-10-14-16(23)9-15(20(14)3)18(17)19(25-12(2)22)13-7-5-4-6-8-13/h4-8,14-19,23H,9-10H2,1-3H3/t14-,15-,16+,17-,18?,19?/m1/s1.
What are the key properties of [(1R,3R,5R,6S)-2-[acetyloxy(phenyl)methyl]-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate?
[(1R,3R,5R,6S)-2-[acetyloxy(phenyl)methyl]-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate has a molecular weight of 347.41 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5R,6S)-2-[acetyloxy(phenyl)methyl]-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate is sourced from PubChem (CID 175665197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).