ethyl 3-[2-methyl-4-(pyrrolidin-3-ylmethoxy)phenyl]propanoate;hydrochloride

C17H26ClNO3 — CID 164576692

IUPACethyl 3-[2-methyl-4-(pyrrolidin-3-ylmethoxy)phenyl]propanoate;hydrochloride
SMILESCCOC(=O)CCc1ccc(OCC2CCNC2)cc1C.Cl
InChIInChI=1S/C17H25NO3.ClH/c1-3-20-17(19)7-5-15-4-6-16(10-13(15)2)21-12-14-8-9-18-11-14;/h4,6,10,14,18H,3,5,7-9,11-12H2,1-2H3;1H
InChIKeyHACJCIHGAFHQQR-UHFFFAOYSA-N
MW327.85 g/mol
LogP2.90
Rot. Bonds7

About ethyl 3-[2-methyl-4-(pyrrolidin-3-ylmethoxy)phenyl]propanoate;hydrochloride

ethyl 3-[2-methyl-4-(pyrrolidin-3-ylmethoxy)phenyl]propanoate;hydrochloride (PubChem CID 164576692) has the molecular formula C17H26ClNO3 and a molecular weight of 327.85 g/mol. Its IUPAC name is ethyl 3-[2-methyl-4-(pyrrolidin-3-ylmethoxy)phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[2-methyl-4-(pyrrolidin-3-ylmethoxy)phenyl]propanoate;hydrochloride
PubChem CID164576692
Molecular FormulaC17H26ClNO3
Molecular Weight327.85 g/mol
Exact Mass327.16
IUPAC Nameethyl 3-[2-methyl-4-(pyrrolidin-3-ylmethoxy)phenyl]propanoate;hydrochloride
SMILESCCOC(=O)CCc1ccc(OCC2CCNC2)cc1C.Cl
InChIInChI=1S/C17H25NO3.ClH/c1-3-20-17(19)7-5-15-4-6-16(10-13(15)2)21-12-14-8-9-18-11-14;/h4,6,10,14,18H,3,5,7-9,11-12H2,1-2H3;1H
InChIKeyHACJCIHGAFHQQR-UHFFFAOYSA-N
XLogP2.90
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.85
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[(3,4-dimethylphenoxy)methyl]pyrrolidine
CID 86321220
ethyl 3-[4-(2-aminoethoxy)-2-methylphenyl]propanoate
CID 164576670
3-[(4-ethoxyphenoxy)methyl]pyrrolidine;hydrochloride
CID 56830321
(3R)-3-[(4-ethoxyphenoxy)methyl]pyrrolidine
CID 86321325
methyl 3-[3-(pyrrolidin-3-ylmethoxy)phenyl]propanoate
CID 144899288
2-methyl-4-(piperidin-4-ylmethoxy)benzamide
CID 81276896
ethyl 4-(piperidin-3-ylmethoxy)benzoate;hydrochloride
CID 56830939
3-[(3-methyl-4-nitrophenoxy)methyl]pyrrolidine
CID 56830431
4-[(3,4-dimethylphenoxy)methyl]piperidine;hydrochloride
CID 56831093
ethyl 2-(pyrrolidin-3-ylmethoxy)benzoate;hydrochloride
CID 56829770
ethyl 4-(piperidin-3-ylmethoxy)benzoate
CID 24902373
3-(2,4-dimethylphenyl)-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride
CID 119534079

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-methyl-4-(pyrrolidin-3-ylmethoxy)phenyl]propanoate;hydrochloride?
The IUPAC name of ethyl 3-[2-methyl-4-(pyrrolidin-3-ylmethoxy)phenyl]propanoate;hydrochloride (CID 164576692) is ethyl 3-[2-methyl-4-(pyrrolidin-3-ylmethoxy)phenyl]propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-[2-methyl-4-(pyrrolidin-3-ylmethoxy)phenyl]propanoate;hydrochloride?
The canonical SMILES for ethyl 3-[2-methyl-4-(pyrrolidin-3-ylmethoxy)phenyl]propanoate;hydrochloride is CCOC(=O)CCc1ccc(OCC2CCNC2)cc1C.Cl.
What is the InChIKey of ethyl 3-[2-methyl-4-(pyrrolidin-3-ylmethoxy)phenyl]propanoate;hydrochloride?
The InChIKey is HACJCIHGAFHQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3.ClH/c1-3-20-17(19)7-5-15-4-6-16(10-13(15)2)21-12-14-8-9-18-11-14;/h4,6,10,14,18H,3,5,7-9,11-12H2,1-2H3;1H.
What are the key properties of ethyl 3-[2-methyl-4-(pyrrolidin-3-ylmethoxy)phenyl]propanoate;hydrochloride?
ethyl 3-[2-methyl-4-(pyrrolidin-3-ylmethoxy)phenyl]propanoate;hydrochloride has a molecular weight of 327.85 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-methyl-4-(pyrrolidin-3-ylmethoxy)phenyl]propanoate;hydrochloride is sourced from PubChem (CID 164576692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).