methyl 3-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate

C12H16F2N2O5 — CID 3300387

IUPACmethyl 3-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)C1COC(=O)N1C1CCN(C(=O)C(F)F)CC1
InChIInChI=1S/C12H16F2N2O5/c1-20-11(18)8-6-21-12(19)16(8)7-2-4-15(5-3-7)10(17)9(13)14/h7-9H,2-6H2,1H3
InChIKeyBQXFPMZZTILMKO-UHFFFAOYSA-N
MW306.26 g/mol
LogP0.24
Rot. Bonds3

About methyl 3-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate

methyl 3-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate (PubChem CID 3300387) has the molecular formula C12H16F2N2O5 and a molecular weight of 306.26 g/mol. Its IUPAC name is methyl 3-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
PubChem CID3300387
Molecular FormulaC12H16F2N2O5
Molecular Weight306.26 g/mol
Exact Mass306.10
IUPAC Namemethyl 3-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)C1COC(=O)N1C1CCN(C(=O)C(F)F)CC1
InChIInChI=1S/C12H16F2N2O5/c1-20-11(18)8-6-21-12(19)16(8)7-2-4-15(5-3-7)10(17)9(13)14/h7-9H,2-6H2,1H3
InChIKeyBQXFPMZZTILMKO-UHFFFAOYSA-N
XLogP0.24
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-(4,4-difluoropiperidine-1-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 68720729
methyl (4S)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 175539540
Methyl 4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 175539541
Ethyl 3-(1-ethenoxycarbonylpiperidin-4-yl)-2-oxo-1,3-oxazolidine-4-carboxylate
CID 3726554
3-[1-(2,2-Difluoroacetyl)piperidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 3669232
Ethyl 2-oxo-3-[1-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
CID 3682415
Methyl 2-oxo-3-[1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
CID 3766968
Ethyl 3-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 3819612
Methyl 2-oxo-3-[1-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
CID 5015332
methyl (4S)-3-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 74225230
methyl (4S)-2-oxo-3-[1-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
CID 74226026
3-[1-(2,2-Difluoroacetyl)piperidin-4-yl]-5-methyl-1,3-oxazolidin-2-one
CID 74227553

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
The IUPAC name of methyl 3-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate (CID 3300387) is methyl 3-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl 3-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for methyl 3-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate is COC(=O)C1COC(=O)N1C1CCN(C(=O)C(F)F)CC1.
What is the InChIKey of methyl 3-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
The InChIKey is BQXFPMZZTILMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O5/c1-20-11(18)8-6-21-12(19)16(8)7-2-4-15(5-3-7)10(17)9(13)14/h7-9H,2-6H2,1H3.
What are the key properties of methyl 3-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
methyl 3-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate has a molecular weight of 306.26 g/mol, XLogP of 0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 3300387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).