3-methylbutan-2-yl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate

C18H23F2NO3 — CID 175838034

IUPAC3-methylbutan-2-yl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate
SMILESCC(C)C(C)OC(=O)CC1CCC(=O)N1Cc1cccc(F)c1F
InChIInChI=1S/C18H23F2NO3/c1-11(2)12(3)24-17(23)9-14-7-8-16(22)21(14)10-13-5-4-6-15(19)18(13)20/h4-6,11-12,14H,7-10H2,1-3H3
InChIKeyAPEGDERBJJTGDW-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.43
Rot. Bonds6

About 3-methylbutan-2-yl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate

3-methylbutan-2-yl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate (PubChem CID 175838034) has the molecular formula C18H23F2NO3 and a molecular weight of 339.38 g/mol. Its IUPAC name is 3-methylbutan-2-yl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate.

Molecular Properties

Compound Name3-methylbutan-2-yl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate
PubChem CID175838034
Molecular FormulaC18H23F2NO3
Molecular Weight339.38 g/mol
Exact Mass339.16
IUPAC Name3-methylbutan-2-yl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate
SMILESCC(C)C(C)OC(=O)CC1CCC(=O)N1Cc1cccc(F)c1F
InChIInChI=1S/C18H23F2NO3/c1-11(2)12(3)24-17(23)9-14-7-8-16(22)21(14)10-13-5-4-6-15(19)18(13)20/h4-6,11-12,14H,7-10H2,1-3H3
InChIKeyAPEGDERBJJTGDW-UHFFFAOYSA-N
XLogP3.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate?
The IUPAC name of 3-methylbutan-2-yl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate (CID 175838034) is 3-methylbutan-2-yl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate.
What is the SMILES notation for 3-methylbutan-2-yl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate?
The canonical SMILES for 3-methylbutan-2-yl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate is CC(C)C(C)OC(=O)CC1CCC(=O)N1Cc1cccc(F)c1F.
What is the InChIKey of 3-methylbutan-2-yl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate?
The InChIKey is APEGDERBJJTGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2NO3/c1-11(2)12(3)24-17(23)9-14-7-8-16(22)21(14)10-13-5-4-6-15(19)18(13)20/h4-6,11-12,14H,7-10H2,1-3H3.
What are the key properties of 3-methylbutan-2-yl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate?
3-methylbutan-2-yl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate has a molecular weight of 339.38 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate is sourced from PubChem (CID 175838034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).