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

C18H27NO3 — CID 59451780

IUPAC1-[(4-hexoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCCCCCCOc1ccc(CN2CCC(C(=O)O)C2)cc1
InChIInChI=1S/C18H27NO3/c1-2-3-4-5-12-22-17-8-6-15(7-9-17)13-19-11-10-16(14-19)18(20)21/h6-9,16H,2-5,10-14H2,1H3,(H,20,21)
InChIKeyWHZFGUGZGZXMHY-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.55
Rot. Bonds9

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

1-[(4-hexoxyphenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 59451780) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[(4-hexoxyphenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-hexoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID59451780
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name1-[(4-hexoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCCCCCCOc1ccc(CN2CCC(C(=O)O)C2)cc1
InChIInChI=1S/C18H27NO3/c1-2-3-4-5-12-22-17-8-6-15(7-9-17)13-19-11-10-16(14-19)18(20)21/h6-9,16H,2-5,10-14H2,1H3,(H,20,21)
InChIKeyWHZFGUGZGZXMHY-UHFFFAOYSA-N
XLogP3.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-hexoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-hexoxyphenyl)methyl]pyrrolidine-3-carboxylic acid (CID 59451780) is 1-[(4-hexoxyphenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-hexoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-hexoxyphenyl)methyl]pyrrolidine-3-carboxylic acid is CCCCCCOc1ccc(CN2CCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[(4-hexoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WHZFGUGZGZXMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-2-3-4-5-12-22-17-8-6-15(7-9-17)13-19-11-10-16(14-19)18(20)21/h6-9,16H,2-5,10-14H2,1H3,(H,20,21).
What are the key properties of 1-[(4-hexoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
1-[(4-hexoxyphenyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 305.42 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hexoxyphenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 59451780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).