1-(3-chloro-4-fluorophenyl)-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]pyrrolidin-2-one

C16H17ClFN3O2 — CID 75472594

IUPAC1-(3-chloro-4-fluorophenyl)-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]pyrrolidin-2-one
SMILESCc1cc(CN(C)C2CCN(c3ccc(F)c(Cl)c3)C2=O)no1
InChIInChI=1S/C16H17ClFN3O2/c1-10-7-11(19-23-10)9-20(2)15-5-6-21(16(15)22)12-3-4-14(18)13(17)8-12/h3-4,7-8,15H,5-6,9H2,1-2H3
InChIKeyBKKDOMYNGPIZDI-UHFFFAOYSA-N
MW337.78 g/mol
LogP3.01
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]pyrrolidin-2-one

1-(3-chloro-4-fluorophenyl)-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]pyrrolidin-2-one (PubChem CID 75472594) has the molecular formula C16H17ClFN3O2 and a molecular weight of 337.78 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]pyrrolidin-2-one
PubChem CID75472594
Molecular FormulaC16H17ClFN3O2
Molecular Weight337.78 g/mol
Exact Mass337.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]pyrrolidin-2-one
SMILESCc1cc(CN(C)C2CCN(c3ccc(F)c(Cl)c3)C2=O)no1
InChIInChI=1S/C16H17ClFN3O2/c1-10-7-11(19-23-10)9-20(2)15-5-6-21(16(15)22)12-3-4-14(18)13(17)8-12/h3-4,7-8,15H,5-6,9H2,1-2H3
InChIKeyBKKDOMYNGPIZDI-UHFFFAOYSA-N
XLogP3.01
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]pyrrolidin-2-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]pyrrolidin-2-one (CID 75472594) is 1-(3-chloro-4-fluorophenyl)-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]pyrrolidin-2-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]pyrrolidin-2-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]pyrrolidin-2-one is Cc1cc(CN(C)C2CCN(c3ccc(F)c(Cl)c3)C2=O)no1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]pyrrolidin-2-one?
The InChIKey is BKKDOMYNGPIZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O2/c1-10-7-11(19-23-10)9-20(2)15-5-6-21(16(15)22)12-3-4-14(18)13(17)8-12/h3-4,7-8,15H,5-6,9H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]pyrrolidin-2-one?
1-(3-chloro-4-fluorophenyl)-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]pyrrolidin-2-one has a molecular weight of 337.78 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]pyrrolidin-2-one is sourced from PubChem (CID 75472594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).