ethyl 2-[3-hydroxy-1-[3-[3-[3-(methoxymethyl)-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl]acetate

C27H37NO5 — CID 129046332

IUPACethyl 2-[3-hydroxy-1-[3-[3-[3-(methoxymethyl)-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl]acetate
SMILESCCOC(=O)CC1(O)CCN(CCCOc2cccc(-c3cccc(COC)c3C)c2C)C1
InChIInChI=1S/C27H37NO5/c1-5-32-26(29)17-27(30)13-15-28(19-27)14-8-16-33-25-12-7-11-24(21(25)3)23-10-6-9-22(18-31-4)20(23)2/h6-7,9-12,30H,5,8,13-19H2,1-4H3
InChIKeyXLTPHLHDQPBFQB-UHFFFAOYSA-N
MW455.60 g/mol
LogP4.28
Rot. Bonds11

About ethyl 2-[3-hydroxy-1-[3-[3-[3-(methoxymethyl)-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl]acetate

ethyl 2-[3-hydroxy-1-[3-[3-[3-(methoxymethyl)-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl]acetate (PubChem CID 129046332) has the molecular formula C27H37NO5 and a molecular weight of 455.60 g/mol. Its IUPAC name is ethyl 2-[3-hydroxy-1-[3-[3-[3-(methoxymethyl)-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-hydroxy-1-[3-[3-[3-(methoxymethyl)-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl]acetate
PubChem CID129046332
Molecular FormulaC27H37NO5
Molecular Weight455.60 g/mol
Exact Mass455.27
IUPAC Nameethyl 2-[3-hydroxy-1-[3-[3-[3-(methoxymethyl)-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl]acetate
SMILESCCOC(=O)CC1(O)CCN(CCCOc2cccc(-c3cccc(COC)c3C)c2C)C1
InChIInChI=1S/C27H37NO5/c1-5-32-26(29)17-27(30)13-15-28(19-27)14-8-16-33-25-12-7-11-24(21(25)3)23-10-6-9-22(18-31-4)20(23)2/h6-7,9-12,30H,5,8,13-19H2,1-4H3
InChIKeyXLTPHLHDQPBFQB-UHFFFAOYSA-N
XLogP4.28
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde
CID 129037062
2-[1-[3-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-hydroxypyrrolidin-3-yl]acetic acid
CID 145296345
(2S)-1-[[4-[[3-[3-[3-[3-(carboxymethyl)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 129020449
1-[3-[3-[3-[[4-(aminomethyl)-5-[(5-carbamoyl-3-pyridinyl)methoxy]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid
CID 129049448
5-chloro-2-hydroxy-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]benzaldehyde
CID 153342975
ethyl 2-(1-ethyl-4-hydroxypiperidin-4-yl)acetate
CID 62395927
1-[3-[3-[3-[[4-(aminomethyl)-2-chloro-5-[(5-methylsulfinyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid
CID 129049344
7-[3-[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-7-azaspiro[3.5]nonane-2-carbonitrile
CID 139491373
[(2R)-1-[[7-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methyl]piperidin-2-yl] formate
CID 155766606
2-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)ethoxy]benzohydrazide
CID 103358703
1-[3-[3-[3-[3-(3-carboxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]piperidine-3-carboxylic acid
CID 175890294
ethyl 2-[(2R)-2-hydroxy-5-methoxy-3,4-dihydro-1H-naphthalen-2-yl]acetate
CID 125113228

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-hydroxy-1-[3-[3-[3-(methoxymethyl)-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[3-hydroxy-1-[3-[3-[3-(methoxymethyl)-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl]acetate (CID 129046332) is ethyl 2-[3-hydroxy-1-[3-[3-[3-(methoxymethyl)-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[3-hydroxy-1-[3-[3-[3-(methoxymethyl)-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[3-hydroxy-1-[3-[3-[3-(methoxymethyl)-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl]acetate is CCOC(=O)CC1(O)CCN(CCCOc2cccc(-c3cccc(COC)c3C)c2C)C1.
What is the InChIKey of ethyl 2-[3-hydroxy-1-[3-[3-[3-(methoxymethyl)-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl]acetate?
The InChIKey is XLTPHLHDQPBFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO5/c1-5-32-26(29)17-27(30)13-15-28(19-27)14-8-16-33-25-12-7-11-24(21(25)3)23-10-6-9-22(18-31-4)20(23)2/h6-7,9-12,30H,5,8,13-19H2,1-4H3.
What are the key properties of ethyl 2-[3-hydroxy-1-[3-[3-[3-(methoxymethyl)-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl]acetate?
ethyl 2-[3-hydroxy-1-[3-[3-[3-(methoxymethyl)-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl]acetate has a molecular weight of 455.60 g/mol, XLogP of 4.28, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-hydroxy-1-[3-[3-[3-(methoxymethyl)-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 129046332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).