methyl (2S,4S)-3-propanoyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxylate

C9H12F3NO4 — CID 46844710

IUPACmethyl (2S,4S)-3-propanoyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxylate
SMILESCCC(=O)N1[C@H](C(F)(F)F)OC[C@H]1C(=O)OC
InChIInChI=1S/C9H12F3NO4/c1-3-6(14)13-5(7(15)16-2)4-17-8(13)9(10,11)12/h5,8H,3-4H2,1-2H3/t5-,8-/m0/s1
InChIKeyKMXNDNKIWIZHRR-XNCJUZBTSA-N
MW255.19 g/mol
LogP0.69
Rot. Bonds2

About methyl (2S,4S)-3-propanoyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxylate

methyl (2S,4S)-3-propanoyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxylate (PubChem CID 46844710) has the molecular formula C9H12F3NO4 and a molecular weight of 255.19 g/mol. Its IUPAC name is methyl (2S,4S)-3-propanoyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-3-propanoyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxylate
PubChem CID46844710
Molecular FormulaC9H12F3NO4
Molecular Weight255.19 g/mol
Exact Mass255.07
IUPAC Namemethyl (2S,4S)-3-propanoyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxylate
SMILESCCC(=O)N1[C@H](C(F)(F)F)OC[C@H]1C(=O)OC
InChIInChI=1S/C9H12F3NO4/c1-3-6(14)13-5(7(15)16-2)4-17-8(13)9(10,11)12/h5,8H,3-4H2,1-2H3/t5-,8-/m0/s1
InChIKeyKMXNDNKIWIZHRR-XNCJUZBTSA-N
XLogP0.69
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-tert-butyl-3-formyl-1,3-oxazolidine-4-carboxylate
CID 582488
(2R,4S)-Methyl 2-tert-butyl-3-formyloxazolidine-4-carboxylate
CID 13523271
(2S,4R)-2-(Tert-butyl)-3-formyl-4-oxazolidinecarboxylic acid methyl ester
CID 11830840
Methyl 2,2,3-trimethyl-1,3-oxazolidine-4-carboxylate;2,2,2-trifluoroacetaldehyde
CID 91155704
tert-butyl (4R)-4-(2,2-difluoroacetyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 169182324
(4R)-4-(2,2-difluoroacetyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 169777989
3-Acetyl-2-methyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxylic acid
CID 172770755
Methyl 3-(1-fluoro-2-methoxy-2-oxoethyl)-1,3-oxazolidine-4-carboxylate
CID 174446791
Dimethyl 2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate
CID 11694437
Ethyl 3-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 3819612
tert-butyl (4S)-2,2-dimethyl-4-(2,2,2-trifluoroacetyl)-1,3-oxazolidine-3-carboxylate
CID 11403741
Methyl 2-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetate
CID 43423880

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-3-propanoyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxylate?
The IUPAC name of methyl (2S,4S)-3-propanoyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxylate (CID 46844710) is methyl (2S,4S)-3-propanoyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl (2S,4S)-3-propanoyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for methyl (2S,4S)-3-propanoyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxylate is CCC(=O)N1[C@H](C(F)(F)F)OC[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S,4S)-3-propanoyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxylate?
The InChIKey is KMXNDNKIWIZHRR-XNCJUZBTSA-N. The full InChI is InChI=1S/C9H12F3NO4/c1-3-6(14)13-5(7(15)16-2)4-17-8(13)9(10,11)12/h5,8H,3-4H2,1-2H3/t5-,8-/m0/s1.
What are the key properties of methyl (2S,4S)-3-propanoyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxylate?
methyl (2S,4S)-3-propanoyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxylate has a molecular weight of 255.19 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-3-propanoyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 46844710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).