[(1S)-1-(3-methoxyphenyl)-2-[(2R)-1-methylpyrrolidin-2-yl]ethyl] acetate

C16H23NO3 — CID 90475439

IUPAC[(1S)-1-(3-methoxyphenyl)-2-[(2R)-1-methylpyrrolidin-2-yl]ethyl] acetate
SMILESCOc1cccc([C@H](C[C@H]2CCCN2C)OC(C)=O)c1
InChIInChI=1S/C16H23NO3/c1-12(18)20-16(11-14-7-5-9-17(14)2)13-6-4-8-15(10-13)19-3/h4,6,8,10,14,16H,5,7,9,11H2,1-3H3/t14-,16+/m1/s1
InChIKeyKBSXWGAHGUUBFZ-ZBFHGGJFSA-N
MW277.36 g/mol
LogP2.78
Rot. Bonds5

About [(1S)-1-(3-methoxyphenyl)-2-[(2R)-1-methylpyrrolidin-2-yl]ethyl] acetate

[(1S)-1-(3-methoxyphenyl)-2-[(2R)-1-methylpyrrolidin-2-yl]ethyl] acetate (PubChem CID 90475439) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is [(1S)-1-(3-methoxyphenyl)-2-[(2R)-1-methylpyrrolidin-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-(3-methoxyphenyl)-2-[(2R)-1-methylpyrrolidin-2-yl]ethyl] acetate
PubChem CID90475439
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name[(1S)-1-(3-methoxyphenyl)-2-[(2R)-1-methylpyrrolidin-2-yl]ethyl] acetate
SMILESCOc1cccc([C@H](C[C@H]2CCCN2C)OC(C)=O)c1
InChIInChI=1S/C16H23NO3/c1-12(18)20-16(11-14-7-5-9-17(14)2)13-6-4-8-15(10-13)19-3/h4,6,8,10,14,16H,5,7,9,11H2,1-3H3/t14-,16+/m1/s1
InChIKeyKBSXWGAHGUUBFZ-ZBFHGGJFSA-N
XLogP2.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(3-methoxyphenyl)-2-[(2R)-1-methylpyrrolidin-2-yl]ethanol;hydrochloride
CID 70591371
2-[2-(4-methoxyphenoxy)-2-phenylethyl]-1-methylpyrrolidine
CID 54181155
(2S)-2-[2-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-1-methylpyrrolidine
CID 101001528
1-(3-methoxyphenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine
CID 103729491
1-(3-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methylamino]ethanol
CID 106025460
1-[1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]pyrrolidin-2-yl]propan-2-one
CID 81133458
[4-[2-(1-methylpiperidin-2-yl)-1-phenylethoxy]phenyl] acetate
CID 54137242
(3S)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one
CID 97018474
[2-[2-(1-methylpiperidin-2-yl)-1-phenylethoxy]phenyl] acetate
CID 54224947
2-[1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]pyrrolidin-2-yl]acetic acid
CID 81133466
2-[2-(3,4-dimethoxyphenoxy)-2-phenylethyl]-1-methylpiperidine
CID 23339220
[2-(1-methyl-6-phenacylpiperidin-2-yl)-1-phenylethyl] acetate
CID 74412786

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-methoxyphenyl)-2-[(2R)-1-methylpyrrolidin-2-yl]ethyl] acetate?
The IUPAC name of [(1S)-1-(3-methoxyphenyl)-2-[(2R)-1-methylpyrrolidin-2-yl]ethyl] acetate (CID 90475439) is [(1S)-1-(3-methoxyphenyl)-2-[(2R)-1-methylpyrrolidin-2-yl]ethyl] acetate.
What is the SMILES notation for [(1S)-1-(3-methoxyphenyl)-2-[(2R)-1-methylpyrrolidin-2-yl]ethyl] acetate?
The canonical SMILES for [(1S)-1-(3-methoxyphenyl)-2-[(2R)-1-methylpyrrolidin-2-yl]ethyl] acetate is COc1cccc([C@H](C[C@H]2CCCN2C)OC(C)=O)c1.
What is the InChIKey of [(1S)-1-(3-methoxyphenyl)-2-[(2R)-1-methylpyrrolidin-2-yl]ethyl] acetate?
The InChIKey is KBSXWGAHGUUBFZ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12(18)20-16(11-14-7-5-9-17(14)2)13-6-4-8-15(10-13)19-3/h4,6,8,10,14,16H,5,7,9,11H2,1-3H3/t14-,16+/m1/s1.
What are the key properties of [(1S)-1-(3-methoxyphenyl)-2-[(2R)-1-methylpyrrolidin-2-yl]ethyl] acetate?
[(1S)-1-(3-methoxyphenyl)-2-[(2R)-1-methylpyrrolidin-2-yl]ethyl] acetate has a molecular weight of 277.36 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-methoxyphenyl)-2-[(2R)-1-methylpyrrolidin-2-yl]ethyl] acetate is sourced from PubChem (CID 90475439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).