1-[(4-butoxy-3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid

C18H27NO4 — CID 122036354

IUPAC1-[(4-butoxy-3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCCCCOc1ccc(CN2CCC(C(=O)O)C2)cc1OCC
InChIInChI=1S/C18H27NO4/c1-3-5-10-23-16-7-6-14(11-17(16)22-4-2)12-19-9-8-15(13-19)18(20)21/h6-7,11,15H,3-5,8-10,12-13H2,1-2H3,(H,20,21)
InChIKeyPQYQXCHCSKXHBO-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.17
Rot. Bonds9

About 1-[(4-butoxy-3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid

1-[(4-butoxy-3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 122036354) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[(4-butoxy-3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-butoxy-3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID122036354
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name1-[(4-butoxy-3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCCCCOc1ccc(CN2CCC(C(=O)O)C2)cc1OCC
InChIInChI=1S/C18H27NO4/c1-3-5-10-23-16-7-6-14(11-17(16)22-4-2)12-19-9-8-15(13-19)18(20)21/h6-7,11,15H,3-5,8-10,12-13H2,1-2H3,(H,20,21)
InChIKeyPQYQXCHCSKXHBO-UHFFFAOYSA-N
XLogP3.17
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 122036348
1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125528
(3R)-1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9147348
1-[(4-heptoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 54848223
1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65066222
(3aS,6aR)-2-[(4-butoxy-3-ethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045074
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564
1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]butan-1-one
CID 83980733
1-[(6-ethylnaphthalen-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 144687726
1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903837
2-(3-ethoxy-4-pentoxyphenyl)acetic acid
CID 7139429
1-[(4-propoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5233671

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butoxy-3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-butoxy-3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid (CID 122036354) is 1-[(4-butoxy-3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-butoxy-3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-butoxy-3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid is CCCCOc1ccc(CN2CCC(C(=O)O)C2)cc1OCC.
What is the InChIKey of 1-[(4-butoxy-3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PQYQXCHCSKXHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-3-5-10-23-16-7-6-14(11-17(16)22-4-2)12-19-9-8-15(13-19)18(20)21/h6-7,11,15H,3-5,8-10,12-13H2,1-2H3,(H,20,21).
What are the key properties of 1-[(4-butoxy-3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
1-[(4-butoxy-3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 321.42 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butoxy-3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122036354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).