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

C17H22N2O4 — CID 119172571

IUPAC2-[methyl-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid
SMILESCC(C)c1ccc(N2CCC(C(=O)N(C)CC(=O)O)C2=O)cc1
InChIInChI=1S/C17H22N2O4/c1-11(2)12-4-6-13(7-5-12)19-9-8-14(17(19)23)16(22)18(3)10-15(20)21/h4-7,11,14H,8-10H2,1-3H3,(H,20,21)
InChIKeyCMTSETMDMZNNFM-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.71
Rot. Bonds5

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

2-[methyl-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid (PubChem CID 119172571) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-[methyl-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid
PubChem CID119172571
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name2-[methyl-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid
SMILESCC(C)c1ccc(N2CCC(C(=O)N(C)CC(=O)O)C2=O)cc1
InChIInChI=1S/C17H22N2O4/c1-11(2)12-4-6-13(7-5-12)19-9-8-14(17(19)23)16(22)18(3)10-15(20)21/h4-7,11,14H,8-10H2,1-3H3,(H,20,21)
InChIKeyCMTSETMDMZNNFM-UHFFFAOYSA-N
XLogP1.71
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-aminopropan-2-yl)-N-methyl-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119585315
2-[[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid
CID 119346411
2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid
CID 119346670
methyl 2-[methyl-(2-oxo-1-phenylpyrrolidine-3-carbonyl)amino]acetate
CID 45202877
2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]-(2-methylpropyl)amino]acetic acid
CID 119193122
N-(2-methylpropyl)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 42853497
2-[[1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid
CID 119171907
2-[(2S)-4-[(3R)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]morpholin-2-yl]acetic acid
CID 125134124
3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
CID 119547074
3-[[1-(3,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
CID 136516200
3-[4-(methylamino)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
CID 119564103
3-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]-2-methylpropanoic acid
CID 122111716

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid (CID 119172571) is 2-[methyl-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid is CC(C)c1ccc(N2CCC(C(=O)N(C)CC(=O)O)C2=O)cc1.
What is the InChIKey of 2-[methyl-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid?
The InChIKey is CMTSETMDMZNNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-11(2)12-4-6-13(7-5-12)19-9-8-14(17(19)23)16(22)18(3)10-15(20)21/h4-7,11,14H,8-10H2,1-3H3,(H,20,21).
What are the key properties of 2-[methyl-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid?
2-[methyl-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid has a molecular weight of 318.37 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 119172571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).