3-amino-1-(4-phenylbutyl)pyrrolidine-3-carboxylic acid

C15H22N2O2 — CID 107325026

IUPAC3-amino-1-(4-phenylbutyl)pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(CCCCc2ccccc2)C1
InChIInChI=1S/C15H22N2O2/c16-15(14(18)19)9-11-17(12-15)10-5-4-8-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12,16H2,(H,18,19)
InChIKeyJQDIEJAARZWPKU-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.50
Rot. Bonds6

About 3-amino-1-(4-phenylbutyl)pyrrolidine-3-carboxylic acid

3-amino-1-(4-phenylbutyl)pyrrolidine-3-carboxylic acid (PubChem CID 107325026) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-amino-1-(4-phenylbutyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-(4-phenylbutyl)pyrrolidine-3-carboxylic acid
PubChem CID107325026
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3-amino-1-(4-phenylbutyl)pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(CCCCc2ccccc2)C1
InChIInChI=1S/C15H22N2O2/c16-15(14(18)19)9-11-17(12-15)10-5-4-8-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12,16H2,(H,18,19)
InChIKeyJQDIEJAARZWPKU-UHFFFAOYSA-N
XLogP1.50
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.50
H-Bond Donors ≤ 52
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 3-amino-1-(4-phenylbutyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-(4-phenylbutyl)pyrrolidine-3-carboxylic acid (CID 107325026) is 3-amino-1-(4-phenylbutyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-(4-phenylbutyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-(4-phenylbutyl)pyrrolidine-3-carboxylic acid is NC1(C(=O)O)CCN(CCCCc2ccccc2)C1.
What is the InChIKey of 3-amino-1-(4-phenylbutyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JQDIEJAARZWPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c16-15(14(18)19)9-11-17(12-15)10-5-4-8-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12,16H2,(H,18,19).
What are the key properties of 3-amino-1-(4-phenylbutyl)pyrrolidine-3-carboxylic acid?
3-amino-1-(4-phenylbutyl)pyrrolidine-3-carboxylic acid has a molecular weight of 262.35 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-phenylbutyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107325026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).