2-ethyl-1-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-2-carboxylic acid

C17H25NO3 — CID 83062903

IUPAC2-ethyl-1-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(C)CCc1ccc(O)cc1
InChIInChI=1S/C17H25NO3/c1-3-17(16(20)21)11-4-12-18(17)13(2)5-6-14-7-9-15(19)10-8-14/h7-10,13,19H,3-6,11-12H2,1-2H3,(H,20,21)
InChIKeyPWQXDSONMYPOJB-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.04
Rot. Bonds6

About 2-ethyl-1-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-2-carboxylic acid

2-ethyl-1-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 83062903) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-ethyl-1-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-2-carboxylic acid
PubChem CID83062903
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-ethyl-1-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(C)CCc1ccc(O)cc1
InChIInChI=1S/C17H25NO3/c1-3-17(16(20)21)11-4-12-18(17)13(2)5-6-14-7-9-15(19)10-8-14/h7-10,13,19H,3-6,11-12H2,1-2H3,(H,20,21)
InChIKeyPWQXDSONMYPOJB-UHFFFAOYSA-N
XLogP3.04
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-1-[1-(4-fluorophenyl)propan-2-yl]pyrrolidine-2-carboxylic acid
CID 114834844
2-ethyl-1-[1-(2-fluorophenyl)propan-2-yl]pyrrolidine-2-carboxylic acid
CID 114834843
2-ethyl-1-(1-phenylethyl)pyrrolidine-2-carboxylic acid
CID 83080387
2-ethyl-1-[1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 83080564
2-ethyl-1-(1-phenylbutan-2-yl)pyrrolidine-2-carboxylic acid
CID 83079586
2-ethyl-1-[1-(ethylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
CID 83070935
2-ethyl-1-(2-phenylethyl)pyrrolidine-2-carboxylic acid
CID 83080889
1-[1-(2,4-dimethylphenyl)ethyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83080641
1-[1-(dimethylamino)-1-oxopropan-2-yl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83079579
1-[4-[4-(4-hydroxyphenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone
CID 82958265
2-ethyl-1-[1-(3-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 83080388
4-(3-morpholin-4-ylbutyl)phenol
CID 2846721

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-2-carboxylic acid (CID 83062903) is 2-ethyl-1-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(C)CCc1ccc(O)cc1.
What is the InChIKey of 2-ethyl-1-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is PWQXDSONMYPOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-17(16(20)21)11-4-12-18(17)13(2)5-6-14-7-9-15(19)10-8-14/h7-10,13,19H,3-6,11-12H2,1-2H3,(H,20,21).
What are the key properties of 2-ethyl-1-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-2-carboxylic acid?
2-ethyl-1-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83062903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).