3-ethyl-1-[1-(4-hydroxyphenyl)propan-2-yl]pyrrolidine-3-carboxylic acid

C16H23NO3 — CID 115496197

IUPAC3-ethyl-1-[1-(4-hydroxyphenyl)propan-2-yl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(C)Cc2ccc(O)cc2)C1
InChIInChI=1S/C16H23NO3/c1-3-16(15(19)20)8-9-17(11-16)12(2)10-13-4-6-14(18)7-5-13/h4-7,12,18H,3,8-11H2,1-2H3,(H,19,20)
InChIKeyWVBREAIZFQYELT-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.51
Rot. Bonds5

About 3-ethyl-1-[1-(4-hydroxyphenyl)propan-2-yl]pyrrolidine-3-carboxylic acid

3-ethyl-1-[1-(4-hydroxyphenyl)propan-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 115496197) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-ethyl-1-[1-(4-hydroxyphenyl)propan-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[1-(4-hydroxyphenyl)propan-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID115496197
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-ethyl-1-[1-(4-hydroxyphenyl)propan-2-yl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(C)Cc2ccc(O)cc2)C1
InChIInChI=1S/C16H23NO3/c1-3-16(15(19)20)8-9-17(11-16)12(2)10-13-4-6-14(18)7-5-13/h4-7,12,18H,3,8-11H2,1-2H3,(H,19,20)
InChIKeyWVBREAIZFQYELT-UHFFFAOYSA-N
XLogP2.51
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-3-carboxylic acid
CID 116536210
3-ethyl-1-[1-(4-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65064332
3-ethyl-1-[1-(5-methylfuran-2-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 65064379
3-ethyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65063989
1-[1-(2-bromophenyl)ethyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 65063744
1-[1-(furan-2-yl)propan-2-yl]-3-propylpyrrolidine-3-carboxylic acid
CID 65068895
1-[1-(3-bromophenyl)ethyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 65064418
3-ethyl-1-pentan-2-ylpiperidine-3-carboxylic acid
CID 65069025
4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]phenol
CID 82976880
1-[(4-hydroxyphenyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 65065108
3-[1-[1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-yl]propanoic acid
CID 115496186
4-[2-[4-(2-methylpropyl)piperazin-1-yl]propyl]phenol
CID 82979763

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[1-(4-hydroxyphenyl)propan-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-[1-(4-hydroxyphenyl)propan-2-yl]pyrrolidine-3-carboxylic acid (CID 115496197) is 3-ethyl-1-[1-(4-hydroxyphenyl)propan-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[1-(4-hydroxyphenyl)propan-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[1-(4-hydroxyphenyl)propan-2-yl]pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(C)Cc2ccc(O)cc2)C1.
What is the InChIKey of 3-ethyl-1-[1-(4-hydroxyphenyl)propan-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is WVBREAIZFQYELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-16(15(19)20)8-9-17(11-16)12(2)10-13-4-6-14(18)7-5-13/h4-7,12,18H,3,8-11H2,1-2H3,(H,19,20).
What are the key properties of 3-ethyl-1-[1-(4-hydroxyphenyl)propan-2-yl]pyrrolidine-3-carboxylic acid?
3-ethyl-1-[1-(4-hydroxyphenyl)propan-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[1-(4-hydroxyphenyl)propan-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 115496197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).