ethyl 3-(5-bromo-2-methoxyphenyl)-3-pyrrolidin-1-ylpropanoate

C16H22BrNO3 — CID 64528994

IUPACethyl 3-(5-bromo-2-methoxyphenyl)-3-pyrrolidin-1-ylpropanoate
SMILESCCOC(=O)CC(c1cc(Br)ccc1OC)N1CCCC1
InChIInChI=1S/C16H22BrNO3/c1-3-21-16(19)11-14(18-8-4-5-9-18)13-10-12(17)6-7-15(13)20-2/h6-7,10,14H,3-5,8-9,11H2,1-2H3
InChIKeyGWOUFGFEBRQBOG-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.55
Rot. Bonds6

About ethyl 3-(5-bromo-2-methoxyphenyl)-3-pyrrolidin-1-ylpropanoate

ethyl 3-(5-bromo-2-methoxyphenyl)-3-pyrrolidin-1-ylpropanoate (PubChem CID 64528994) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is ethyl 3-(5-bromo-2-methoxyphenyl)-3-pyrrolidin-1-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-(5-bromo-2-methoxyphenyl)-3-pyrrolidin-1-ylpropanoate
PubChem CID64528994
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Nameethyl 3-(5-bromo-2-methoxyphenyl)-3-pyrrolidin-1-ylpropanoate
SMILESCCOC(=O)CC(c1cc(Br)ccc1OC)N1CCCC1
InChIInChI=1S/C16H22BrNO3/c1-3-21-16(19)11-14(18-8-4-5-9-18)13-10-12(17)6-7-15(13)20-2/h6-7,10,14H,3-5,8-9,11H2,1-2H3
InChIKeyGWOUFGFEBRQBOG-UHFFFAOYSA-N
XLogP3.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(2-methoxyphenyl)-3-pyrrolidin-1-ylpropanoate
CID 64527619
2-(5-bromo-2-methoxyphenyl)-2-pyrrolidin-1-ylethanol
CID 116860316
ethyl 3-(2-bromophenyl)-3-piperidin-1-ylpropanoate
CID 64539908
ethyl 3-(2-bromo-5-chlorophenyl)-3-piperidin-1-ylpropanoate
CID 66157879
ethyl 3-(2-fluorophenyl)-3-pyrrolidin-1-ylpropanoate
CID 64539874
ethyl 3-(2-methoxyphenyl)-3-morpholin-4-ylpropanoate
CID 64528220
ethyl 2-[2-amino-2-(5-bromo-2-methoxyphenyl)ethoxy]acetate
CID 61327800
ethyl (3R)-3-amino-3-(4-bromo-2-methoxyphenyl)propanoate;hydrochloride
CID 171204821
ethyl (2S)-2-(5-bromo-2-methoxyphenyl)-3-hydroxypropanoate
CID 102076818
ethyl (3R)-3-amino-3-(5-bromo-2-methoxyphenyl)-2-fluoropropanoate
CID 171240179
2-(2-methoxy-5-methylphenyl)-2-pyrrolidin-1-ylethanamine
CID 82290904
1-[(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethyl]piperazine
CID 171181757

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-bromo-2-methoxyphenyl)-3-pyrrolidin-1-ylpropanoate?
The IUPAC name of ethyl 3-(5-bromo-2-methoxyphenyl)-3-pyrrolidin-1-ylpropanoate (CID 64528994) is ethyl 3-(5-bromo-2-methoxyphenyl)-3-pyrrolidin-1-ylpropanoate.
What is the SMILES notation for ethyl 3-(5-bromo-2-methoxyphenyl)-3-pyrrolidin-1-ylpropanoate?
The canonical SMILES for ethyl 3-(5-bromo-2-methoxyphenyl)-3-pyrrolidin-1-ylpropanoate is CCOC(=O)CC(c1cc(Br)ccc1OC)N1CCCC1.
What is the InChIKey of ethyl 3-(5-bromo-2-methoxyphenyl)-3-pyrrolidin-1-ylpropanoate?
The InChIKey is GWOUFGFEBRQBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-3-21-16(19)11-14(18-8-4-5-9-18)13-10-12(17)6-7-15(13)20-2/h6-7,10,14H,3-5,8-9,11H2,1-2H3.
What are the key properties of ethyl 3-(5-bromo-2-methoxyphenyl)-3-pyrrolidin-1-ylpropanoate?
ethyl 3-(5-bromo-2-methoxyphenyl)-3-pyrrolidin-1-ylpropanoate has a molecular weight of 356.26 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-bromo-2-methoxyphenyl)-3-pyrrolidin-1-ylpropanoate is sourced from PubChem (CID 64528994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).