methyl 2-[4-[[1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]methyl]phenyl]acetate;hydrochloride

C23H30ClNO4 — CID 171711182

IUPACmethyl 2-[4-[[1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]methyl]phenyl]acetate;hydrochloride
SMILESCOC(=O)Cc1ccc(CC2CCN(Cc3cccc(OCCO)c3)C2)cc1.Cl
InChIInChI=1S/C23H29NO4.ClH/c1-27-23(26)15-19-7-5-18(6-8-19)13-21-9-10-24(17-21)16-20-3-2-4-22(14-20)28-12-11-25;/h2-8,14,21,25H,9-13,15-17H2,1H3;1H
InChIKeyKAZVVDOGEBBNPC-UHFFFAOYSA-N
MW419.95 g/mol
LogP3.26
Rot. Bonds9

About methyl 2-[4-[[1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]methyl]phenyl]acetate;hydrochloride

methyl 2-[4-[[1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]methyl]phenyl]acetate;hydrochloride (PubChem CID 171711182) has the molecular formula C23H30ClNO4 and a molecular weight of 419.95 g/mol. Its IUPAC name is methyl 2-[4-[[1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]methyl]phenyl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[4-[[1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]methyl]phenyl]acetate;hydrochloride
PubChem CID171711182
Molecular FormulaC23H30ClNO4
Molecular Weight419.95 g/mol
Exact Mass419.19
IUPAC Namemethyl 2-[4-[[1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]methyl]phenyl]acetate;hydrochloride
SMILESCOC(=O)Cc1ccc(CC2CCN(Cc3cccc(OCCO)c3)C2)cc1.Cl
InChIInChI=1S/C23H29NO4.ClH/c1-27-23(26)15-19-7-5-18(6-8-19)13-21-9-10-24(17-21)16-20-3-2-4-22(14-20)28-12-11-25;/h2-8,14,21,25H,9-13,15-17H2,1H3;1H
InChIKeyKAZVVDOGEBBNPC-UHFFFAOYSA-N
XLogP3.26
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-[[1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]methyl]phenyl]acetate;hydrochloride with MolForge

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Related Compounds

methyl 2-[3-(2-hydroxyethoxy)phenyl]acetate
CID 134821202
N-[[1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-4-yl]methyl]propane-2-sulfonamide
CID 25037634
[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone
CID 42095187
N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 25035195
methyl 2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980866
N-[(4-fluorophenyl)methyl]-3-[1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-4-yl]propanamide
CID 25368960
[1-[(3-propoxyphenyl)methyl]piperidin-4-yl]methanol
CID 54794443
ethyl 2-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980965
formic acid;N-(2-hydroxyethyl)-4-[[1-[2-(3-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide
CID 171710838
3-[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]benzoic acid
CID 97197480
[1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 45225604
(3aR,7aS)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 138387669

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]methyl]phenyl]acetate;hydrochloride?
The IUPAC name of methyl 2-[4-[[1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]methyl]phenyl]acetate;hydrochloride (CID 171711182) is methyl 2-[4-[[1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]methyl]phenyl]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[4-[[1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]methyl]phenyl]acetate;hydrochloride?
The canonical SMILES for methyl 2-[4-[[1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]methyl]phenyl]acetate;hydrochloride is COC(=O)Cc1ccc(CC2CCN(Cc3cccc(OCCO)c3)C2)cc1.Cl.
What is the InChIKey of methyl 2-[4-[[1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]methyl]phenyl]acetate;hydrochloride?
The InChIKey is KAZVVDOGEBBNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4.ClH/c1-27-23(26)15-19-7-5-18(6-8-19)13-21-9-10-24(17-21)16-20-3-2-4-22(14-20)28-12-11-25;/h2-8,14,21,25H,9-13,15-17H2,1H3;1H.
What are the key properties of methyl 2-[4-[[1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]methyl]phenyl]acetate;hydrochloride?
methyl 2-[4-[[1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]methyl]phenyl]acetate;hydrochloride has a molecular weight of 419.95 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]methyl]phenyl]acetate;hydrochloride is sourced from PubChem (CID 171711182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).