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

C18H23F3N2O5 — CID 171519941

IUPAC2-acetamido-3-methoxybutanoic acid;1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-2-one
SMILESCOC(C)C(NC(C)=O)C(=O)O.O=C1CCCN1Cc1cc(F)cc(F)c1F
InChIInChI=1S/C11H10F3NO.C7H13NO4/c12-8-4-7(11(14)9(13)5-8)6-15-3-1-2-10(15)16;1-4(12-3)6(7(10)11)8-5(2)9/h4-5H,1-3,6H2;4,6H,1-3H3,(H,8,9)(H,10,11)
InChIKeyNAAMAXNECLUQKC-UHFFFAOYSA-N
MW404.39 g/mol
LogP1.84
Rot. Bonds6

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

2-acetamido-3-methoxybutanoic acid;1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-2-one (PubChem CID 171519941) has the molecular formula C18H23F3N2O5 and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-acetamido-3-methoxybutanoic acid;1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name2-acetamido-3-methoxybutanoic acid;1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-2-one
PubChem CID171519941
Molecular FormulaC18H23F3N2O5
Molecular Weight404.39 g/mol
Exact Mass404.16
IUPAC Name2-acetamido-3-methoxybutanoic acid;1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-2-one
SMILESCOC(C)C(NC(C)=O)C(=O)O.O=C1CCCN1Cc1cc(F)cc(F)c1F
InChIInChI=1S/C11H10F3NO.C7H13NO4/c12-8-4-7(11(14)9(13)5-8)6-15-3-1-2-10(15)16;1-4(12-3)6(7(10)11)8-5(2)9/h4-5H,1-3,6H2;4,6H,1-3H3,(H,8,9)(H,10,11)
InChIKeyNAAMAXNECLUQKC-UHFFFAOYSA-N
XLogP1.84
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxybutanoic acid;1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 2-acetamido-3-methoxybutanoic acid;1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-2-one (CID 171519941) is 2-acetamido-3-methoxybutanoic acid;1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 2-acetamido-3-methoxybutanoic acid;1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 2-acetamido-3-methoxybutanoic acid;1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-2-one is COC(C)C(NC(C)=O)C(=O)O.O=C1CCCN1Cc1cc(F)cc(F)c1F.
What is the InChIKey of 2-acetamido-3-methoxybutanoic acid;1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-2-one?
The InChIKey is NAAMAXNECLUQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO.C7H13NO4/c12-8-4-7(11(14)9(13)5-8)6-15-3-1-2-10(15)16;1-4(12-3)6(7(10)11)8-5(2)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-methoxybutanoic acid;1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-2-one?
2-acetamido-3-methoxybutanoic acid;1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-2-one has a molecular weight of 404.39 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-methoxybutanoic acid;1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 171519941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).