tert-butyl 2-[4-(2,4-difluorophenyl)-6-oxopiperidin-3-yl]acetate

C17H21F2NO3 — CID 160558280

IUPACtert-butyl 2-[4-(2,4-difluorophenyl)-6-oxopiperidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CNC(=O)CC1c1ccc(F)cc1F
InChIInChI=1S/C17H21F2NO3/c1-17(2,3)23-16(22)6-10-9-20-15(21)8-13(10)12-5-4-11(18)7-14(12)19/h4-5,7,10,13H,6,8-9H2,1-3H3,(H,20,21)
InChIKeyBKZVZDDVBRFVGX-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.92
Rot. Bonds3

About tert-butyl 2-[4-(2,4-difluorophenyl)-6-oxopiperidin-3-yl]acetate

tert-butyl 2-[4-(2,4-difluorophenyl)-6-oxopiperidin-3-yl]acetate (PubChem CID 160558280) has the molecular formula C17H21F2NO3 and a molecular weight of 325.36 g/mol. Its IUPAC name is tert-butyl 2-[4-(2,4-difluorophenyl)-6-oxopiperidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(2,4-difluorophenyl)-6-oxopiperidin-3-yl]acetate
PubChem CID160558280
Molecular FormulaC17H21F2NO3
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Nametert-butyl 2-[4-(2,4-difluorophenyl)-6-oxopiperidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CNC(=O)CC1c1ccc(F)cc1F
InChIInChI=1S/C17H21F2NO3/c1-17(2,3)23-16(22)6-10-9-20-15(21)8-13(10)12-5-4-11(18)7-14(12)19/h4-5,7,10,13H,6,8-9H2,1-3H3,(H,20,21)
InChIKeyBKZVZDDVBRFVGX-UHFFFAOYSA-N
XLogP2.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-fluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]carbamic acid
CID 134347497
3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 59830093
tert-butyl 5-(4-fluoro-2-methylphenyl)-2-oxo-3,9-diazaspiro[5.5]undecane-9-carboxylate
CID 151627135
1-[2-(2,2-dimethylpropyl)cyclopropyl]-2,4-difluorobenzene
CID 146184894
propan-2-yl 4-[(2R)-4-[2-[(3S,4R)-3-(2,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate
CID 147137011
tert-butyl 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetate
CID 8771407
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
4-(2,4-difluorophenyl)-3-propan-2-ylpiperidine-2,6-dione
CID 79321149
tert-butyl (3R,4R)-3-(2,4-difluorophenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990671
methyl (3R,4S)-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylate
CID 66790339
methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride
CID 86685838
(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-carboxylic acid
CID 142950860

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(2,4-difluorophenyl)-6-oxopiperidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[4-(2,4-difluorophenyl)-6-oxopiperidin-3-yl]acetate (CID 160558280) is tert-butyl 2-[4-(2,4-difluorophenyl)-6-oxopiperidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-(2,4-difluorophenyl)-6-oxopiperidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-(2,4-difluorophenyl)-6-oxopiperidin-3-yl]acetate is CC(C)(C)OC(=O)CC1CNC(=O)CC1c1ccc(F)cc1F.
What is the InChIKey of tert-butyl 2-[4-(2,4-difluorophenyl)-6-oxopiperidin-3-yl]acetate?
The InChIKey is BKZVZDDVBRFVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO3/c1-17(2,3)23-16(22)6-10-9-20-15(21)8-13(10)12-5-4-11(18)7-14(12)19/h4-5,7,10,13H,6,8-9H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl 2-[4-(2,4-difluorophenyl)-6-oxopiperidin-3-yl]acetate?
tert-butyl 2-[4-(2,4-difluorophenyl)-6-oxopiperidin-3-yl]acetate has a molecular weight of 325.36 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(2,4-difluorophenyl)-6-oxopiperidin-3-yl]acetate is sourced from PubChem (CID 160558280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).