1-(3-phenylprop-2-ynoyl)pyrrolidine-3-carboxylic acid

C14H13NO3 — CID 63007154

IUPAC1-(3-phenylprop-2-ynoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C#Cc2ccccc2)C1
InChIInChI=1S/C14H13NO3/c16-13(7-6-11-4-2-1-3-5-11)15-9-8-12(10-15)14(17)18/h1-5,12H,8-10H2,(H,17,18)
InChIKeyKZLGQOZFJHZAHB-UHFFFAOYSA-N
MW243.26 g/mol
LogP0.97
Rot. Bonds1

About 1-(3-phenylprop-2-ynoyl)pyrrolidine-3-carboxylic acid

1-(3-phenylprop-2-ynoyl)pyrrolidine-3-carboxylic acid (PubChem CID 63007154) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 1-(3-phenylprop-2-ynoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-phenylprop-2-ynoyl)pyrrolidine-3-carboxylic acid
PubChem CID63007154
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name1-(3-phenylprop-2-ynoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C#Cc2ccccc2)C1
InChIInChI=1S/C14H13NO3/c16-13(7-6-11-4-2-1-3-5-11)15-9-8-12(10-15)14(17)18/h1-5,12H,8-10H2,(H,17,18)
InChIKeyKZLGQOZFJHZAHB-UHFFFAOYSA-N
XLogP0.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxypyrrolidin-1-yl)-3-phenylprop-2-yn-1-one
CID 62917934
1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-yn-1-one
CID 43502658
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
2-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]acetic acid
CID 62690231
(3S)-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 124703559
1-(2-aminobenzoyl)pyrrolidine-3-carboxylic acid
CID 22322640
2-[4-(3-phenylprop-2-ynoyl)morpholin-2-yl]acetic acid
CID 66433018
1-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 75382325
1-[2-(2-phenylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63031975
(3R)-1-[(2S)-2-methylsulfanyl-2-phenylacetyl]pyrrolidine-3-carboxylic acid
CID 124610291
1-(2-acetylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119353894
(3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129368662

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylprop-2-ynoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-phenylprop-2-ynoyl)pyrrolidine-3-carboxylic acid (CID 63007154) is 1-(3-phenylprop-2-ynoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-phenylprop-2-ynoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-phenylprop-2-ynoyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)C#Cc2ccccc2)C1.
What is the InChIKey of 1-(3-phenylprop-2-ynoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KZLGQOZFJHZAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c16-13(7-6-11-4-2-1-3-5-11)15-9-8-12(10-15)14(17)18/h1-5,12H,8-10H2,(H,17,18).
What are the key properties of 1-(3-phenylprop-2-ynoyl)pyrrolidine-3-carboxylic acid?
1-(3-phenylprop-2-ynoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 243.26 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylprop-2-ynoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63007154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).