ethyl 3-[2-hydroxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propoxy]benzoate

C21H32N2O4 — CID 87014382

IUPACethyl 3-[2-hydroxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propoxy]benzoate
SMILESCCOC(=O)c1cccc(OCC(O)CN2CCC(N3CCCC3)CC2)c1
InChIInChI=1S/C21H32N2O4/c1-2-26-21(25)17-6-5-7-20(14-17)27-16-19(24)15-22-12-8-18(9-13-22)23-10-3-4-11-23/h5-7,14,18-19,24H,2-4,8-13,15-16H2,1H3
InChIKeyISENWAZSDSQLSH-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.16
Rot. Bonds8

About ethyl 3-[2-hydroxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propoxy]benzoate

ethyl 3-[2-hydroxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propoxy]benzoate (PubChem CID 87014382) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is ethyl 3-[2-hydroxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propoxy]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-hydroxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propoxy]benzoate
PubChem CID87014382
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Nameethyl 3-[2-hydroxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propoxy]benzoate
SMILESCCOC(=O)c1cccc(OCC(O)CN2CCC(N3CCCC3)CC2)c1
InChIInChI=1S/C21H32N2O4/c1-2-26-21(25)17-6-5-7-20(14-17)27-16-19(24)15-22-12-8-18(9-13-22)23-10-3-4-11-23/h5-7,14,18-19,24H,2-4,8-13,15-16H2,1H3
InChIKeyISENWAZSDSQLSH-UHFFFAOYSA-N
XLogP2.16
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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ethyl 3-[2-hydroxy-3-(3-methylpyrrolidin-1-yl)propoxy]benzoate
CID 86880419
ethyl 3-(2-hydroxy-3-morpholin-4-ylpropoxy)benzoate
CID 17393188
1-(3-nitrophenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 75830033
ethyl 3-[(2S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-hydroxypropoxy]benzoate
CID 35825267
ethyl 1-[2-hydroxy-3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylate
CID 166256415
1-(3-methylphenoxy)-3-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 110898554
1-(3-aminophenoxy)-3-(4-cyclopropylpiperazin-1-yl)propan-2-ol
CID 61439939
ethyl 3-[3-(2,5-dioxo-4-propylimidazolidin-1-yl)-2-hydroxypropoxy]benzoate
CID 42942558
methyl 3-[(2S)-3-[(2R)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]benzoate
CID 7998324
ethyl 3-[(2R)-3-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoate
CID 32525166
ethyl 3-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoate
CID 124733137

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-hydroxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propoxy]benzoate?
The IUPAC name of ethyl 3-[2-hydroxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propoxy]benzoate (CID 87014382) is ethyl 3-[2-hydroxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propoxy]benzoate.
What is the SMILES notation for ethyl 3-[2-hydroxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propoxy]benzoate?
The canonical SMILES for ethyl 3-[2-hydroxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propoxy]benzoate is CCOC(=O)c1cccc(OCC(O)CN2CCC(N3CCCC3)CC2)c1.
What is the InChIKey of ethyl 3-[2-hydroxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propoxy]benzoate?
The InChIKey is ISENWAZSDSQLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-2-26-21(25)17-6-5-7-20(14-17)27-16-19(24)15-22-12-8-18(9-13-22)23-10-3-4-11-23/h5-7,14,18-19,24H,2-4,8-13,15-16H2,1H3.
What are the key properties of ethyl 3-[2-hydroxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propoxy]benzoate?
ethyl 3-[2-hydroxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propoxy]benzoate has a molecular weight of 376.50 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-hydroxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propoxy]benzoate is sourced from PubChem (CID 87014382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).