ethyl 3-[2-hydroxy-3-(3-methylpyrrolidin-1-yl)propoxy]benzoate

C17H25NO4 — CID 86880419

IUPACethyl 3-[2-hydroxy-3-(3-methylpyrrolidin-1-yl)propoxy]benzoate
SMILESCCOC(=O)c1cccc(OCC(O)CN2CCC(C)C2)c1
InChIInChI=1S/C17H25NO4/c1-3-21-17(20)14-5-4-6-16(9-14)22-12-15(19)11-18-8-7-13(2)10-18/h4-6,9,13,15,19H,3,7-8,10-12H2,1-2H3
InChIKeyYKMGKSHZWAZZPE-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.94
Rot. Bonds7

About ethyl 3-[2-hydroxy-3-(3-methylpyrrolidin-1-yl)propoxy]benzoate

ethyl 3-[2-hydroxy-3-(3-methylpyrrolidin-1-yl)propoxy]benzoate (PubChem CID 86880419) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is ethyl 3-[2-hydroxy-3-(3-methylpyrrolidin-1-yl)propoxy]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-hydroxy-3-(3-methylpyrrolidin-1-yl)propoxy]benzoate
PubChem CID86880419
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nameethyl 3-[2-hydroxy-3-(3-methylpyrrolidin-1-yl)propoxy]benzoate
SMILESCCOC(=O)c1cccc(OCC(O)CN2CCC(C)C2)c1
InChIInChI=1S/C17H25NO4/c1-3-21-17(20)14-5-4-6-16(9-14)22-12-15(19)11-18-8-7-13(2)10-18/h4-6,9,13,15,19H,3,7-8,10-12H2,1-2H3
InChIKeyYKMGKSHZWAZZPE-UHFFFAOYSA-N
XLogP1.94
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[2-hydroxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propoxy]benzoate
CID 87014382
ethyl 3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]benzoate
CID 86977623
ethyl 3-(2-hydroxy-3-morpholin-4-ylpropoxy)benzoate
CID 17393188
1-(3-aminophenoxy)-3-(3-methylpyrrolidin-1-yl)propan-2-ol
CID 61223978
1-[3-(aminomethyl)phenoxy]-3-(3-methylpyrrolidin-1-yl)propan-2-ol
CID 61221833
ethyl 1-[2-hydroxy-3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylate
CID 166256415
ethyl 3-[3-(2,5-dioxo-4-propylimidazolidin-1-yl)-2-hydroxypropoxy]benzoate
CID 42942558
ethyl 3-[(2S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-hydroxypropoxy]benzoate
CID 35825267
3-[2-hydroxy-3-(3-methylpiperidin-1-yl)propoxy]benzonitrile
CID 43288589
ethyl 3-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoate
CID 124733137
ethyl 3-[(2R)-3-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoate
CID 32525166
(2S)-1-[(3S)-3-methylpiperidin-1-yl]-3-phenoxypropan-2-ol
CID 7447463

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-hydroxy-3-(3-methylpyrrolidin-1-yl)propoxy]benzoate?
The IUPAC name of ethyl 3-[2-hydroxy-3-(3-methylpyrrolidin-1-yl)propoxy]benzoate (CID 86880419) is ethyl 3-[2-hydroxy-3-(3-methylpyrrolidin-1-yl)propoxy]benzoate.
What is the SMILES notation for ethyl 3-[2-hydroxy-3-(3-methylpyrrolidin-1-yl)propoxy]benzoate?
The canonical SMILES for ethyl 3-[2-hydroxy-3-(3-methylpyrrolidin-1-yl)propoxy]benzoate is CCOC(=O)c1cccc(OCC(O)CN2CCC(C)C2)c1.
What is the InChIKey of ethyl 3-[2-hydroxy-3-(3-methylpyrrolidin-1-yl)propoxy]benzoate?
The InChIKey is YKMGKSHZWAZZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-3-21-17(20)14-5-4-6-16(9-14)22-12-15(19)11-18-8-7-13(2)10-18/h4-6,9,13,15,19H,3,7-8,10-12H2,1-2H3.
What are the key properties of ethyl 3-[2-hydroxy-3-(3-methylpyrrolidin-1-yl)propoxy]benzoate?
ethyl 3-[2-hydroxy-3-(3-methylpyrrolidin-1-yl)propoxy]benzoate has a molecular weight of 307.39 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-hydroxy-3-(3-methylpyrrolidin-1-yl)propoxy]benzoate is sourced from PubChem (CID 86880419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).