3-[4-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]anilino]propanoic acid

C15H20N2O3 — CID 107530294

IUPAC3-[4-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]anilino]propanoic acid
SMILESCc1ccc(N(CCC(=O)O)CC2CCC(=O)N2)cc1
InChIInChI=1S/C15H20N2O3/c1-11-2-5-13(6-3-11)17(9-8-15(19)20)10-12-4-7-14(18)16-12/h2-3,5-6,12H,4,7-10H2,1H3,(H,16,18)(H,19,20)
InChIKeyMXKWQIZTGOLYJJ-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.55
Rot. Bonds6

About 3-[4-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]anilino]propanoic acid

3-[4-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]anilino]propanoic acid (PubChem CID 107530294) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[4-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[4-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]anilino]propanoic acid
PubChem CID107530294
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-[4-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]anilino]propanoic acid
SMILESCc1ccc(N(CCC(=O)O)CC2CCC(=O)N2)cc1
InChIInChI=1S/C15H20N2O3/c1-11-2-5-13(6-3-11)17(9-8-15(19)20)10-12-4-7-14(18)16-12/h2-3,5-6,12H,4,7-10H2,1H3,(H,16,18)(H,19,20)
InChIKeyMXKWQIZTGOLYJJ-UHFFFAOYSA-N
XLogP1.55
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-(4-methyl-N-(5-oxopyrrolidine-2-carbonyl)anilino)propanoic acid
CID 60844380
3-[(5-oxopyrrolidin-2-yl)methyl-propan-2-ylamino]propanoic acid
CID 107530300
4-[methyl-[(5-oxopyrrolidin-2-yl)methyl]amino]butanoic acid
CID 107530324
3-[N-[3-(2-methoxyethoxy)propyl]-4-methylanilino]propanoic acid
CID 103410820
3-[N-[3-(cyclopropylamino)propanoyl]-4-methylanilino]propanoic acid
CID 61162416
3-[N-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid
CID 54925474
3-(4-methyl-N-prop-2-ynylanilino)propanoic acid
CID 60840079
3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid
CID 60839394
3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid
CID 60886015
3-[N-(cyanomethyl)-4-methylanilino]propanoic acid
CID 60838887
3-[N-(2-bromoprop-2-enyl)-4-methylanilino]propanoic acid
CID 60872837
3-[4-methyl-N-(4,4,4-trifluorobutyl)anilino]propanoic acid
CID 115514606

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]anilino]propanoic acid?
The IUPAC name of 3-[4-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]anilino]propanoic acid (CID 107530294) is 3-[4-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]anilino]propanoic acid.
What is the SMILES notation for 3-[4-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]anilino]propanoic acid?
The canonical SMILES for 3-[4-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]anilino]propanoic acid is Cc1ccc(N(CCC(=O)O)CC2CCC(=O)N2)cc1.
What is the InChIKey of 3-[4-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]anilino]propanoic acid?
The InChIKey is MXKWQIZTGOLYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11-2-5-13(6-3-11)17(9-8-15(19)20)10-12-4-7-14(18)16-12/h2-3,5-6,12H,4,7-10H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 3-[4-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]anilino]propanoic acid?
3-[4-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]anilino]propanoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]anilino]propanoic acid is sourced from PubChem (CID 107530294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).