3-ethynyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

C15H15NO4 — CID 166000661

IUPAC3-ethynyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESC#CC1(C(=O)O)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H15NO4/c1-2-15(13(17)18)8-9-16(11-15)14(19)20-10-12-6-4-3-5-7-12/h1,3-7H,8-11H2,(H,17,18)
InChIKeyUWFKDDHHKXAWLP-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.73
Rot. Bonds3

About 3-ethynyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

3-ethynyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (PubChem CID 166000661) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-ethynyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethynyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
PubChem CID166000661
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name3-ethynyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESC#CC1(C(=O)O)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H15NO4/c1-2-15(13(17)18)8-9-16(11-15)14(19)20-10-12-6-4-3-5-7-12/h1,3-7H,8-11H2,(H,17,18)
InChIKeyUWFKDDHHKXAWLP-UHFFFAOYSA-N
XLogP1.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 63146599
3-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 19691484
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981
3-ethynyl-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid
CID 167730276
benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240
benzyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 14127359
benzyl (3R)-1-oxa-6-azaspiro[2.4]heptane-6-carboxylate
CID 97169066
3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 135241816
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (8S)-8-amino-5-azaspiro[2.5]octane-5-carboxylate
CID 97297451
benzyl (2S,3R)-2-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 97294914
benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 124634406

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethynyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (CID 166000661) is 3-ethynyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethynyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethynyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is C#CC1(C(=O)O)CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 3-ethynyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The InChIKey is UWFKDDHHKXAWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-2-15(13(17)18)8-9-16(11-15)14(19)20-10-12-6-4-3-5-7-12/h1,3-7H,8-11H2,(H,17,18).
What are the key properties of 3-ethynyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
3-ethynyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166000661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).