ethyl 3-(2,5-dichlorophenyl)-3-pyrrolidin-1-ylbutanoate

C16H21Cl2NO2 — CID 64540295

IUPACethyl 3-(2,5-dichlorophenyl)-3-pyrrolidin-1-ylbutanoate
SMILESCCOC(=O)CC(C)(c1cc(Cl)ccc1Cl)N1CCCC1
InChIInChI=1S/C16H21Cl2NO2/c1-3-21-15(20)11-16(2,19-8-4-5-9-19)13-10-12(17)6-7-14(13)18/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeyPXCBSZFYCRIBOV-UHFFFAOYSA-N
MW330.26 g/mol
LogP4.26
Rot. Bonds5

About ethyl 3-(2,5-dichlorophenyl)-3-pyrrolidin-1-ylbutanoate

ethyl 3-(2,5-dichlorophenyl)-3-pyrrolidin-1-ylbutanoate (PubChem CID 64540295) has the molecular formula C16H21Cl2NO2 and a molecular weight of 330.26 g/mol. Its IUPAC name is ethyl 3-(2,5-dichlorophenyl)-3-pyrrolidin-1-ylbutanoate.

Molecular Properties

Compound Nameethyl 3-(2,5-dichlorophenyl)-3-pyrrolidin-1-ylbutanoate
PubChem CID64540295
Molecular FormulaC16H21Cl2NO2
Molecular Weight330.26 g/mol
Exact Mass329.09
IUPAC Nameethyl 3-(2,5-dichlorophenyl)-3-pyrrolidin-1-ylbutanoate
SMILESCCOC(=O)CC(C)(c1cc(Cl)ccc1Cl)N1CCCC1
InChIInChI=1S/C16H21Cl2NO2/c1-3-21-15(20)11-16(2,19-8-4-5-9-19)13-10-12(17)6-7-14(13)18/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeyPXCBSZFYCRIBOV-UHFFFAOYSA-N
XLogP4.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(azepan-1-yl)-3-(2,5-dichlorophenyl)butanoic acid
CID 64527529
3-(2,5-dichlorophenyl)-3-piperidin-1-ylbutanoic acid
CID 64526651
ethyl 3-(4-chlorophenyl)-3-pyrrolidin-1-ylbutanoate
CID 64527625
ethyl 3-(3-chlorophenyl)-3-piperidin-1-ylbutanoate
CID 64540117
ethyl 3-(4-chlorophenyl)-3-pyrrolidin-1-ylpentanoate
CID 64526458
ethyl 3-methyl-3-pyrrolidin-1-ylpentanoate
CID 64529180
ethyl 2-(2,5-dichlorophenyl)-4-hydroxy-2-methylbutanoate
CID 117049944
ethyl 2-(butan-2-ylamino)-2-(2,5-dichlorophenyl)propanoate
CID 61025629
ethyl 3,3-diphenyl-3-piperidin-1-ylpropanoate
CID 10172125
3-(2,4-dichloro-5-fluorophenyl)-3-pyrrolidin-1-ylbutanoic acid
CID 64528143
ethyl 3-(4-methylpiperazin-1-yl)-3-phenylbutanoate
CID 65422298
ethyl 2-[4-chloro-2-(trifluoromethyl)phenyl]acetate
CID 53419399

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,5-dichlorophenyl)-3-pyrrolidin-1-ylbutanoate?
The IUPAC name of ethyl 3-(2,5-dichlorophenyl)-3-pyrrolidin-1-ylbutanoate (CID 64540295) is ethyl 3-(2,5-dichlorophenyl)-3-pyrrolidin-1-ylbutanoate.
What is the SMILES notation for ethyl 3-(2,5-dichlorophenyl)-3-pyrrolidin-1-ylbutanoate?
The canonical SMILES for ethyl 3-(2,5-dichlorophenyl)-3-pyrrolidin-1-ylbutanoate is CCOC(=O)CC(C)(c1cc(Cl)ccc1Cl)N1CCCC1.
What is the InChIKey of ethyl 3-(2,5-dichlorophenyl)-3-pyrrolidin-1-ylbutanoate?
The InChIKey is PXCBSZFYCRIBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO2/c1-3-21-15(20)11-16(2,19-8-4-5-9-19)13-10-12(17)6-7-14(13)18/h6-7,10H,3-5,8-9,11H2,1-2H3.
What are the key properties of ethyl 3-(2,5-dichlorophenyl)-3-pyrrolidin-1-ylbutanoate?
ethyl 3-(2,5-dichlorophenyl)-3-pyrrolidin-1-ylbutanoate has a molecular weight of 330.26 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,5-dichlorophenyl)-3-pyrrolidin-1-ylbutanoate is sourced from PubChem (CID 64540295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).