3,3-difluorobutan-2-yl 2-[1-(cyclopropanecarbonyl)-6-oxopiperidin-3-yl]acetate

C15H21F2NO4 — CID 146558258

IUPAC3,3-difluorobutan-2-yl 2-[1-(cyclopropanecarbonyl)-6-oxopiperidin-3-yl]acetate
SMILESCC(OC(=O)CC1CCC(=O)N(C(=O)C2CC2)C1)C(C)(F)F
InChIInChI=1S/C15H21F2NO4/c1-9(15(2,16)17)22-13(20)7-10-3-6-12(19)18(8-10)14(21)11-4-5-11/h9-11H,3-8H2,1-2H3
InChIKeySSPWGXGDJSMAJD-UHFFFAOYSA-N
MW317.33 g/mol
LogP2.14
Rot. Bonds5

About 3,3-difluorobutan-2-yl 2-[1-(cyclopropanecarbonyl)-6-oxopiperidin-3-yl]acetate

3,3-difluorobutan-2-yl 2-[1-(cyclopropanecarbonyl)-6-oxopiperidin-3-yl]acetate (PubChem CID 146558258) has the molecular formula C15H21F2NO4 and a molecular weight of 317.33 g/mol. Its IUPAC name is 3,3-difluorobutan-2-yl 2-[1-(cyclopropanecarbonyl)-6-oxopiperidin-3-yl]acetate.

Molecular Properties

Compound Name3,3-difluorobutan-2-yl 2-[1-(cyclopropanecarbonyl)-6-oxopiperidin-3-yl]acetate
PubChem CID146558258
Molecular FormulaC15H21F2NO4
Molecular Weight317.33 g/mol
Exact Mass317.14
IUPAC Name3,3-difluorobutan-2-yl 2-[1-(cyclopropanecarbonyl)-6-oxopiperidin-3-yl]acetate
SMILESCC(OC(=O)CC1CCC(=O)N(C(=O)C2CC2)C1)C(C)(F)F
InChIInChI=1S/C15H21F2NO4/c1-9(15(2,16)17)22-13(20)7-10-3-6-12(19)18(8-10)14(21)11-4-5-11/h9-11H,3-8H2,1-2H3
InChIKeySSPWGXGDJSMAJD-UHFFFAOYSA-N
XLogP2.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluorobutan-2-yl 2-[1-(cyclopropanecarbonyl)-6-oxopiperidin-3-yl]acetate?
The IUPAC name of 3,3-difluorobutan-2-yl 2-[1-(cyclopropanecarbonyl)-6-oxopiperidin-3-yl]acetate (CID 146558258) is 3,3-difluorobutan-2-yl 2-[1-(cyclopropanecarbonyl)-6-oxopiperidin-3-yl]acetate.
What is the SMILES notation for 3,3-difluorobutan-2-yl 2-[1-(cyclopropanecarbonyl)-6-oxopiperidin-3-yl]acetate?
The canonical SMILES for 3,3-difluorobutan-2-yl 2-[1-(cyclopropanecarbonyl)-6-oxopiperidin-3-yl]acetate is CC(OC(=O)CC1CCC(=O)N(C(=O)C2CC2)C1)C(C)(F)F.
What is the InChIKey of 3,3-difluorobutan-2-yl 2-[1-(cyclopropanecarbonyl)-6-oxopiperidin-3-yl]acetate?
The InChIKey is SSPWGXGDJSMAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO4/c1-9(15(2,16)17)22-13(20)7-10-3-6-12(19)18(8-10)14(21)11-4-5-11/h9-11H,3-8H2,1-2H3.
What are the key properties of 3,3-difluorobutan-2-yl 2-[1-(cyclopropanecarbonyl)-6-oxopiperidin-3-yl]acetate?
3,3-difluorobutan-2-yl 2-[1-(cyclopropanecarbonyl)-6-oxopiperidin-3-yl]acetate has a molecular weight of 317.33 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluorobutan-2-yl 2-[1-(cyclopropanecarbonyl)-6-oxopiperidin-3-yl]acetate is sourced from PubChem (CID 146558258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).