[3-(3-methoxyphenyl)-1,2-dimethylpyrrolidin-3-yl] propanoate

C16H23NO3 — CID 3053119

IUPAC[3-(3-methoxyphenyl)-1,2-dimethylpyrrolidin-3-yl] propanoate
SMILESCCC(=O)OC1(c2cccc(OC)c2)CCN(C)C1C
InChIInChI=1S/C16H23NO3/c1-5-15(18)20-16(9-10-17(3)12(16)2)13-7-6-8-14(11-13)19-4/h6-8,11-12H,5,9-10H2,1-4H3
InChIKeyMSOHVPSPIRBWAL-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.57
Rot. Bonds4

About [3-(3-methoxyphenyl)-1,2-dimethylpyrrolidin-3-yl] propanoate

[3-(3-methoxyphenyl)-1,2-dimethylpyrrolidin-3-yl] propanoate (PubChem CID 3053119) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is [3-(3-methoxyphenyl)-1,2-dimethylpyrrolidin-3-yl] propanoate.

Molecular Properties

Compound Name[3-(3-methoxyphenyl)-1,2-dimethylpyrrolidin-3-yl] propanoate
PubChem CID3053119
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name[3-(3-methoxyphenyl)-1,2-dimethylpyrrolidin-3-yl] propanoate
SMILESCCC(=O)OC1(c2cccc(OC)c2)CCN(C)C1C
InChIInChI=1S/C16H23NO3/c1-5-15(18)20-16(9-10-17(3)12(16)2)13-7-6-8-14(11-13)19-4/h6-8,11-12H,5,9-10H2,1-4H3
InChIKeyMSOHVPSPIRBWAL-UHFFFAOYSA-N
XLogP2.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-Azabicyclo(3.2.1)octane, 6,7-dimethyl-1-(m-hydroxyphenyl)-, acetate (ester), hydrochloride, (+-)-
CID 3045500
(2S)-1-[2-(3-methoxyphenyl)ethyl]-2-methylpyrrolidine
CID 44456090
(2R)-1-[2-(3-methoxyphenyl)ethyl]-2-methylpyrrolidine
CID 44456091
(1S,2R,8S)-9-(3-methoxyphenyl)-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one
CID 124140371
3-(3-Methoxyphenyl)-1-methylpyrrolidine
CID 292524
Cyclohexanol, 2-(dimethylaminomethyl)-1-(m-methoxyphenyl)-, acetate
CID 3056584
[(2R,3S,4S)-4-hydroxy-2-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate
CID 44362031
3-(3-Methoxyphenyl)-1-propylpyrrolidine
CID 12937994
3-(1-Methyl-3-propylpyrrolidin-3-yl)phenyl acetate
CID 121500
Pyrrolidine, 1,2-dimethyl-3-(m-methoxyphenyl)-3-propyl-
CID 200317
4-(3-Methoxyphenyl)-1,2-dimethyl-4-propylpyrrolidine
CID 200449
3-(1,5-Dimethyl-3-propylpyrrolidin-3-yl)phenyl acetate
CID 200454

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyphenyl)-1,2-dimethylpyrrolidin-3-yl] propanoate?
The IUPAC name of [3-(3-methoxyphenyl)-1,2-dimethylpyrrolidin-3-yl] propanoate (CID 3053119) is [3-(3-methoxyphenyl)-1,2-dimethylpyrrolidin-3-yl] propanoate.
What is the SMILES notation for [3-(3-methoxyphenyl)-1,2-dimethylpyrrolidin-3-yl] propanoate?
The canonical SMILES for [3-(3-methoxyphenyl)-1,2-dimethylpyrrolidin-3-yl] propanoate is CCC(=O)OC1(c2cccc(OC)c2)CCN(C)C1C.
What is the InChIKey of [3-(3-methoxyphenyl)-1,2-dimethylpyrrolidin-3-yl] propanoate?
The InChIKey is MSOHVPSPIRBWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-5-15(18)20-16(9-10-17(3)12(16)2)13-7-6-8-14(11-13)19-4/h6-8,11-12H,5,9-10H2,1-4H3.
What are the key properties of [3-(3-methoxyphenyl)-1,2-dimethylpyrrolidin-3-yl] propanoate?
[3-(3-methoxyphenyl)-1,2-dimethylpyrrolidin-3-yl] propanoate has a molecular weight of 277.36 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxyphenyl)-1,2-dimethylpyrrolidin-3-yl] propanoate is sourced from PubChem (CID 3053119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).