1-(3-phenylprop-2-ynyl)-3-propylpyrrolidine-3-carboxylic acid

C17H21NO2 — CID 63148622

IUPAC1-(3-phenylprop-2-ynyl)-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(CC#Cc2ccccc2)C1
InChIInChI=1S/C17H21NO2/c1-2-10-17(16(19)20)11-13-18(14-17)12-6-9-15-7-4-3-5-8-15/h3-5,7-8H,2,10-14H2,1H3,(H,19,20)
InChIKeyDBIBRVVLXBGBHO-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.61
Rot. Bonds4

About 1-(3-phenylprop-2-ynyl)-3-propylpyrrolidine-3-carboxylic acid

1-(3-phenylprop-2-ynyl)-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 63148622) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-(3-phenylprop-2-ynyl)-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-phenylprop-2-ynyl)-3-propylpyrrolidine-3-carboxylic acid
PubChem CID63148622
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name1-(3-phenylprop-2-ynyl)-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(CC#Cc2ccccc2)C1
InChIInChI=1S/C17H21NO2/c1-2-10-17(16(19)20)11-13-18(14-17)12-6-9-15-7-4-3-5-8-15/h3-5,7-8H,2,10-14H2,1H3,(H,19,20)
InChIKeyDBIBRVVLXBGBHO-UHFFFAOYSA-N
XLogP2.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylprop-2-ynyl)-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-phenylprop-2-ynyl)-3-propylpyrrolidine-3-carboxylic acid (CID 63148622) is 1-(3-phenylprop-2-ynyl)-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-phenylprop-2-ynyl)-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-phenylprop-2-ynyl)-3-propylpyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(CC#Cc2ccccc2)C1.
What is the InChIKey of 1-(3-phenylprop-2-ynyl)-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is DBIBRVVLXBGBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-2-10-17(16(19)20)11-13-18(14-17)12-6-9-15-7-4-3-5-8-15/h3-5,7-8H,2,10-14H2,1H3,(H,19,20).
What are the key properties of 1-(3-phenylprop-2-ynyl)-3-propylpyrrolidine-3-carboxylic acid?
1-(3-phenylprop-2-ynyl)-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 271.36 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylprop-2-ynyl)-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63148622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).