2-acetamido-3-methylbutanoic acid;1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-2-one

C18H23F3N2O4 — CID 171519899

IUPAC2-acetamido-3-methylbutanoic acid;1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-2-one
SMILESCC(=O)NC(C(=O)O)C(C)C.O=C1CCCN1Cc1cc(F)cc(F)c1F
InChIInChI=1S/C11H10F3NO.C7H13NO3/c12-8-4-7(11(14)9(13)5-8)6-15-3-1-2-10(15)16;1-4(2)6(7(10)11)8-5(3)9/h4-5H,1-3,6H2;4,6H,1-3H3,(H,8,9)(H,10,11)
InChIKeyNMJKZXSWXWWCDT-UHFFFAOYSA-N
MW388.39 g/mol
LogP2.46
Rot. Bonds5

About 2-acetamido-3-methylbutanoic acid;1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-2-one

2-acetamido-3-methylbutanoic acid;1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-2-one (PubChem CID 171519899) has the molecular formula C18H23F3N2O4 and a molecular weight of 388.39 g/mol. Its IUPAC name is 2-acetamido-3-methylbutanoic acid;1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name2-acetamido-3-methylbutanoic acid;1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-2-one
PubChem CID171519899
Molecular FormulaC18H23F3N2O4
Molecular Weight388.39 g/mol
Exact Mass388.16
IUPAC Name2-acetamido-3-methylbutanoic acid;1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-2-one
SMILESCC(=O)NC(C(=O)O)C(C)C.O=C1CCCN1Cc1cc(F)cc(F)c1F
InChIInChI=1S/C11H10F3NO.C7H13NO3/c12-8-4-7(11(14)9(13)5-8)6-15-3-1-2-10(15)16;1-4(2)6(7(10)11)8-5(3)9/h4-5H,1-3,6H2;4,6H,1-3H3,(H,8,9)(H,10,11)
InChIKeyNMJKZXSWXWWCDT-UHFFFAOYSA-N
XLogP2.46
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-methylbutanoic acid;1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 2-acetamido-3-methylbutanoic acid;1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-2-one (CID 171519899) is 2-acetamido-3-methylbutanoic acid;1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 2-acetamido-3-methylbutanoic acid;1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 2-acetamido-3-methylbutanoic acid;1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-2-one is CC(=O)NC(C(=O)O)C(C)C.O=C1CCCN1Cc1cc(F)cc(F)c1F.
What is the InChIKey of 2-acetamido-3-methylbutanoic acid;1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-2-one?
The InChIKey is NMJKZXSWXWWCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO.C7H13NO3/c12-8-4-7(11(14)9(13)5-8)6-15-3-1-2-10(15)16;1-4(2)6(7(10)11)8-5(3)9/h4-5H,1-3,6H2;4,6H,1-3H3,(H,8,9)(H,10,11).
What are the key properties of 2-acetamido-3-methylbutanoic acid;1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-2-one?
2-acetamido-3-methylbutanoic acid;1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-2-one has a molecular weight of 388.39 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-methylbutanoic acid;1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 171519899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).