ethyl 3-(4-chlorophenyl)-3-pyrrolidin-1-ylbutanoate

C16H22ClNO2 — CID 64527625

IUPACethyl 3-(4-chlorophenyl)-3-pyrrolidin-1-ylbutanoate
SMILESCCOC(=O)CC(C)(c1ccc(Cl)cc1)N1CCCC1
InChIInChI=1S/C16H22ClNO2/c1-3-20-15(19)12-16(2,18-10-4-5-11-18)13-6-8-14(17)9-7-13/h6-9H,3-5,10-12H2,1-2H3
InChIKeyGTNHPOFAZFPKGY-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.60
Rot. Bonds5

About ethyl 3-(4-chlorophenyl)-3-pyrrolidin-1-ylbutanoate

ethyl 3-(4-chlorophenyl)-3-pyrrolidin-1-ylbutanoate (PubChem CID 64527625) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-3-pyrrolidin-1-ylbutanoate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-3-pyrrolidin-1-ylbutanoate
PubChem CID64527625
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Nameethyl 3-(4-chlorophenyl)-3-pyrrolidin-1-ylbutanoate
SMILESCCOC(=O)CC(C)(c1ccc(Cl)cc1)N1CCCC1
InChIInChI=1S/C16H22ClNO2/c1-3-20-15(19)12-16(2,18-10-4-5-11-18)13-6-8-14(17)9-7-13/h6-9H,3-5,10-12H2,1-2H3
InChIKeyGTNHPOFAZFPKGY-UHFFFAOYSA-N
XLogP3.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(3-chlorophenyl)-3-piperidin-1-ylbutanoate
CID 64540117
ethyl 3-(4-chlorophenyl)-3-pyrrolidin-1-ylpentanoate
CID 64526458
ethyl 3-(2,5-dichlorophenyl)-3-pyrrolidin-1-ylbutanoate
CID 64540295
ethyl 3-(4-methylpiperazin-1-yl)-3-phenylbutanoate
CID 65422298
ethyl 3,3-diphenyl-3-piperidin-1-ylpropanoate
CID 10172125
ethyl 3-(4-chlorophenyl)-3-(diethylamino)butanoate
CID 64539061
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
3-(3-chloro-4-fluorophenyl)-3-pyrrolidin-1-ylbutanoic acid
CID 64527170
ethyl 3-methyl-3-pyrrolidin-1-ylpentanoate
CID 64529180
3-(4-chlorophenyl)-3-morpholin-4-ylbutanoic acid
CID 64528314
3-(azepan-1-yl)-3-(3-chloro-4-fluorophenyl)butanoic acid
CID 64529090
3-(azepan-1-yl)-3-(4-methoxyphenyl)butanoic acid
CID 64526937

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-3-pyrrolidin-1-ylbutanoate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-3-pyrrolidin-1-ylbutanoate (CID 64527625) is ethyl 3-(4-chlorophenyl)-3-pyrrolidin-1-ylbutanoate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-3-pyrrolidin-1-ylbutanoate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-3-pyrrolidin-1-ylbutanoate is CCOC(=O)CC(C)(c1ccc(Cl)cc1)N1CCCC1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-3-pyrrolidin-1-ylbutanoate?
The InChIKey is GTNHPOFAZFPKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-3-20-15(19)12-16(2,18-10-4-5-11-18)13-6-8-14(17)9-7-13/h6-9H,3-5,10-12H2,1-2H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-3-pyrrolidin-1-ylbutanoate?
ethyl 3-(4-chlorophenyl)-3-pyrrolidin-1-ylbutanoate has a molecular weight of 295.81 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-3-pyrrolidin-1-ylbutanoate is sourced from PubChem (CID 64527625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).