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

C12H16F2N2O5 — CID 74225230

IUPACmethyl (4S)-3-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1COC(=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/t8-/m0/s1
InChIKeyBQXFPMZZTILMKO-QMMMGPOBSA-N
MW306.26 g/mol
LogP0.24
Rot. Bonds3

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

methyl (4S)-3-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate (PubChem CID 74225230) has the molecular formula C12H16F2N2O5 and a molecular weight of 306.26 g/mol. Its IUPAC name is methyl (4S)-3-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-3-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
PubChem CID74225230
Molecular FormulaC12H16F2N2O5
Molecular Weight306.26 g/mol
Exact Mass306.10
IUPAC Namemethyl (4S)-3-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1COC(=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/t8-/m0/s1
InChIKeyBQXFPMZZTILMKO-QMMMGPOBSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-3-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
The IUPAC name of methyl (4S)-3-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate (CID 74225230) is methyl (4S)-3-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl (4S)-3-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for methyl (4S)-3-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate is COC(=O)[C@@H]1COC(=O)N1C1CCN(C(=O)C(F)F)CC1.
What is the InChIKey of methyl (4S)-3-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
The InChIKey is BQXFPMZZTILMKO-QMMMGPOBSA-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/t8-/m0/s1.
What are the key properties of methyl (4S)-3-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
methyl (4S)-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 (4S)-3-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 74225230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).