methyl (4S)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate

C12H18F2N2O4 — CID 175539540

IUPACmethyl (4S)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)N1COC(=O)[C@@H]1CCN1CCC(F)(F)CC1
InChIInChI=1S/C12H18F2N2O4/c1-19-11(18)16-8-20-10(17)9(16)2-5-15-6-3-12(13,14)4-7-15/h9H,2-8H2,1H3/t9-/m0/s1
InChIKeyQCVXHPRPRFYDND-VIFPVBQESA-N
MW292.28 g/mol
LogP1.06
Rot. Bonds3

About methyl (4S)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate

methyl (4S)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 175539540) has the molecular formula C12H18F2N2O4 and a molecular weight of 292.28 g/mol. Its IUPAC name is methyl (4S)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID175539540
Molecular FormulaC12H18F2N2O4
Molecular Weight292.28 g/mol
Exact Mass292.12
IUPAC Namemethyl (4S)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)N1COC(=O)[C@@H]1CCN1CCC(F)(F)CC1
InChIInChI=1S/C12H18F2N2O4/c1-19-11(18)16-8-20-10(17)9(16)2-5-15-6-3-12(13,14)4-7-15/h9H,2-8H2,1H3/t9-/m0/s1
InChIKeyQCVXHPRPRFYDND-VIFPVBQESA-N
XLogP1.06
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (4S)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

4-[(2R)-4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl]piperidine-1-carboxylic acid
CID 118295019
4-(4,4-Difluoro-2-methoxycarbonylpyrrolidin-1-yl)piperidine-1-carboxylic acid
CID 118295021
(4S)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylic acid
CID 146471402
4-[2-(4,4-Difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylic acid
CID 146471403
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate
CID 146562474
Methyl 4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 175539541
Methyl 3-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 3300387
Ethyl 3-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 3819612
methyl (4S)-3-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 74225230
1-O-tert-butyl 2-O-methyl (2S)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate
CID 153232138
Methyl 4-oxo-4-[4-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]butanoate
CID 110710646

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of methyl (4S)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate (CID 175539540) is methyl (4S)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for methyl (4S)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for methyl (4S)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate is COC(=O)N1COC(=O)[C@@H]1CCN1CCC(F)(F)CC1.
What is the InChIKey of methyl (4S)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is QCVXHPRPRFYDND-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18F2N2O4/c1-19-11(18)16-8-20-10(17)9(16)2-5-15-6-3-12(13,14)4-7-15/h9H,2-8H2,1H3/t9-/m0/s1.
What are the key properties of methyl (4S)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
methyl (4S)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 292.28 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 175539540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).