2-[4-[[[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid

C19H23N5O4 — CID 120698551

IUPAC2-[4-[[[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCC(C)c1ccc(N2CCC(C(=O)NCc3cn(CC(=O)O)nn3)C2=O)cc1
InChIInChI=1S/C19H23N5O4/c1-12(2)13-3-5-15(6-4-13)24-8-7-16(19(24)28)18(27)20-9-14-10-23(22-21-14)11-17(25)26/h3-6,10,12,16H,7-9,11H2,1-2H3,(H,20,27)(H,25,26)
InChIKeyHVORBDFTRVHVRF-UHFFFAOYSA-N
MW385.42 g/mol
LogP1.16
Rot. Bonds7

About 2-[4-[[[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid

2-[4-[[[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid (PubChem CID 120698551) has the molecular formula C19H23N5O4 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[4-[[[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid
PubChem CID120698551
Molecular FormulaC19H23N5O4
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC Name2-[4-[[[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCC(C)c1ccc(N2CCC(C(=O)NCc3cn(CC(=O)O)nn3)C2=O)cc1
InChIInChI=1S/C19H23N5O4/c1-12(2)13-3-5-15(6-4-13)24-8-7-16(19(24)28)18(27)20-9-14-10-23(22-21-14)11-17(25)26/h3-6,10,12,16H,7-9,11H2,1-2H3,(H,20,27)(H,25,26)
InChIKeyHVORBDFTRVHVRF-UHFFFAOYSA-N
XLogP1.16
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[[[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245364
N-(2-methylpropyl)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 42853497
N-(3-aminopropyl)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119409081
2-[4-[[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120697880
2-[4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120697874
(3R)-1-(4-chlorophenyl)-2-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 93059075
1-(4-chlorophenyl)-2-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 46048881
2-[methyl-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid
CID 119172571
2-[4-[(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 120697858
(3R)-1-(3-chloro-4-methylphenyl)-2-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 92985896
N-(4-fluorophenyl)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 46048508
2-[4-[[(2-methylpyrrolidine-1-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 113314016

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid (CID 120698551) is 2-[4-[[[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid is CC(C)c1ccc(N2CCC(C(=O)NCc3cn(CC(=O)O)nn3)C2=O)cc1.
What is the InChIKey of 2-[4-[[[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is HVORBDFTRVHVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4/c1-12(2)13-3-5-15(6-4-13)24-8-7-16(19(24)28)18(27)20-9-14-10-23(22-21-14)11-17(25)26/h3-6,10,12,16H,7-9,11H2,1-2H3,(H,20,27)(H,25,26).
What are the key properties of 2-[4-[[[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 385.42 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120698551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).