5-oxo-1-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxylic acid

C16H18N4O3 — CID 50978202

IUPAC5-oxo-1-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(Cc2nncn2CCc2ccccc2)C1
InChIInChI=1S/C16H18N4O3/c21-15-8-13(16(22)23)9-20(15)10-14-18-17-11-19(14)7-6-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H,22,23)
InChIKeyRCIUKCQOQROQJR-UHFFFAOYSA-N
MW314.34 g/mol
LogP0.95
Rot. Bonds6

About 5-oxo-1-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxylic acid

5-oxo-1-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 50978202) has the molecular formula C16H18N4O3 and a molecular weight of 314.34 g/mol. Its IUPAC name is 5-oxo-1-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID50978202
Molecular FormulaC16H18N4O3
Molecular Weight314.34 g/mol
Exact Mass314.14
IUPAC Name5-oxo-1-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(Cc2nncn2CCc2ccccc2)C1
InChIInChI=1S/C16H18N4O3/c21-15-8-13(16(22)23)9-20(15)10-14-18-17-11-19(14)7-6-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H,22,23)
InChIKeyRCIUKCQOQROQJR-UHFFFAOYSA-N
XLogP0.95
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50952472
(3R)-1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 95121589
1-cyclopentyl-5-oxo-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxamide
CID 131899744
(4R)-4-acetyl-1-(2-phenylethyl)pyrrolidin-2-one
CID 71239800
3,4-bis(2-phenylethyl)-1,2,4-triazole
CID 141167257
6-oxo-1-(2-phenylethyl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
CID 45199030
1-[2-(benzylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691354
N'-hydroxy-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboximidamide
CID 138111361
2-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70784663
1-[(1-benzylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691484
(2-amino-2-oxoethyl) (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898644
(1S,3R,4R)-3-amino-4-hydroxy-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]cyclopentane-1-carboxamide;hydrochloride
CID 155938046

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-oxo-1-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxylic acid (CID 50978202) is 5-oxo-1-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-oxo-1-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-oxo-1-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(Cc2nncn2CCc2ccccc2)C1.
What is the InChIKey of 5-oxo-1-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RCIUKCQOQROQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c21-15-8-13(16(22)23)9-20(15)10-14-18-17-11-19(14)7-6-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H,22,23).
What are the key properties of 5-oxo-1-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxylic acid?
5-oxo-1-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 50978202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).