1-(1-phenylprop-2-ynoxy)pyrrolidine-2-carboxylic acid

C14H15NO3 — CID 87255380

IUPAC1-(1-phenylprop-2-ynoxy)pyrrolidine-2-carboxylic acid
SMILESC#CC(ON1CCCC1C(=O)O)c1ccccc1
InChIInChI=1S/C14H15NO3/c1-2-13(11-7-4-3-5-8-11)18-15-10-6-9-12(15)14(16)17/h1,3-5,7-8,12-13H,6,9-10H2,(H,16,17)
InChIKeyLBFVJXZLSXAYME-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.84
Rot. Bonds4

About 1-(1-phenylprop-2-ynoxy)pyrrolidine-2-carboxylic acid

1-(1-phenylprop-2-ynoxy)pyrrolidine-2-carboxylic acid (PubChem CID 87255380) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-(1-phenylprop-2-ynoxy)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-phenylprop-2-ynoxy)pyrrolidine-2-carboxylic acid
PubChem CID87255380
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name1-(1-phenylprop-2-ynoxy)pyrrolidine-2-carboxylic acid
SMILESC#CC(ON1CCCC1C(=O)O)c1ccccc1
InChIInChI=1S/C14H15NO3/c1-2-13(11-7-4-3-5-8-11)18-15-10-6-9-12(15)14(16)17/h1,3-5,7-8,12-13H,6,9-10H2,(H,16,17)
InChIKeyLBFVJXZLSXAYME-UHFFFAOYSA-N
XLogP1.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1-phenylprop-2-ynoxy)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(1-phenylprop-2-ynoxy)pyrrolidine-2-carboxylic acid (CID 87255380) is 1-(1-phenylprop-2-ynoxy)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(1-phenylprop-2-ynoxy)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(1-phenylprop-2-ynoxy)pyrrolidine-2-carboxylic acid is C#CC(ON1CCCC1C(=O)O)c1ccccc1.
What is the InChIKey of 1-(1-phenylprop-2-ynoxy)pyrrolidine-2-carboxylic acid?
The InChIKey is LBFVJXZLSXAYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-2-13(11-7-4-3-5-8-11)18-15-10-6-9-12(15)14(16)17/h1,3-5,7-8,12-13H,6,9-10H2,(H,16,17).
What are the key properties of 1-(1-phenylprop-2-ynoxy)pyrrolidine-2-carboxylic acid?
1-(1-phenylprop-2-ynoxy)pyrrolidine-2-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylprop-2-ynoxy)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87255380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).