1-[1-(4-ethoxyphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid

C16H23NO3 — CID 65064258

IUPAC1-[1-(4-ethoxyphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCOc1ccc(C(C)N2CCC(C)(C(=O)O)C2)cc1
InChIInChI=1S/C16H23NO3/c1-4-20-14-7-5-13(6-8-14)12(2)17-10-9-16(3,11-17)15(18)19/h5-8,12H,4,9-11H2,1-3H3,(H,18,19)
InChIKeySCJYZFSLCODQLA-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.94
Rot. Bonds5

About 1-[1-(4-ethoxyphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid

1-[1-(4-ethoxyphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 65064258) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-[1-(4-ethoxyphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-ethoxyphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID65064258
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-[1-(4-ethoxyphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCOc1ccc(C(C)N2CCC(C)(C(=O)O)C2)cc1
InChIInChI=1S/C16H23NO3/c1-4-20-14-7-5-13(6-8-14)12(2)17-10-9-16(3,11-17)15(18)19/h5-8,12H,4,9-11H2,1-3H3,(H,18,19)
InChIKeySCJYZFSLCODQLA-UHFFFAOYSA-N
XLogP2.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-[1-(4-propan-2-ylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65064030
1-[1-(2-ethoxyphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064270
3-methyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65064359
1-[1-(4-ethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066703
1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65063880
3-methyl-1-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxylic acid
CID 122046195
3-methyl-1-(1-pyridin-4-ylethyl)piperidine-3-carboxylic acid
CID 65068572
3-methyl-1-[1-(2-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65063976
1-[1-(2-bromophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064070
1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064171
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65063975
1-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046198

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-ethoxyphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(4-ethoxyphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid (CID 65064258) is 1-[1-(4-ethoxyphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(4-ethoxyphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(4-ethoxyphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid is CCOc1ccc(C(C)N2CCC(C)(C(=O)O)C2)cc1.
What is the InChIKey of 1-[1-(4-ethoxyphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is SCJYZFSLCODQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-20-14-7-5-13(6-8-14)12(2)17-10-9-16(3,11-17)15(18)19/h5-8,12H,4,9-11H2,1-3H3,(H,18,19).
What are the key properties of 1-[1-(4-ethoxyphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[1-(4-ethoxyphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-ethoxyphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65064258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).