1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid

C14H19NO3 — CID 65066222

IUPAC1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCCOc1cccc(CN2CCC(C(=O)O)C2)c1
InChIInChI=1S/C14H19NO3/c1-2-18-13-5-3-4-11(8-13)9-15-7-6-12(10-15)14(16)17/h3-5,8,12H,2,6-7,9-10H2,1H3,(H,16,17)
InChIKeyGJZLAPRXKXKERX-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.99
Rot. Bonds5

About 1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid

1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 65066222) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID65066222
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCCOc1cccc(CN2CCC(C(=O)O)C2)c1
InChIInChI=1S/C14H19NO3/c1-2-18-13-5-3-4-11(8-13)9-15-7-6-12(10-15)14(16)17/h3-5,8,12H,2,6-7,9-10H2,1H3,(H,16,17)
InChIKeyGJZLAPRXKXKERX-UHFFFAOYSA-N
XLogP1.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119905107
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564
(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-ol
CID 103882936
1-[(3-ethoxyphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745667
1-[[3-(3-methylbutoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 4016440
1-[(3-ethoxyphenyl)methyl]-N,N-diethylpiperidine-4-carboxamide
CID 43918618
1-[[3-(cyclohexylmethoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 122040637
(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875744
1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843
2-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065761
1-[2-(3-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122007190
1-[(6-ethylnaphthalen-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 144687726

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid (CID 65066222) is 1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid is CCOc1cccc(CN2CCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GJZLAPRXKXKERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-2-18-13-5-3-4-11(8-13)9-15-7-6-12(10-15)14(16)17/h3-5,8,12H,2,6-7,9-10H2,1H3,(H,16,17).
What are the key properties of 1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65066222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).