[(5R)-2-oxo-1,3-oxazolidin-5-yl]methyl (2S)-2-amino-3-hydroxypropanoate;2,2,2-trifluoroacetaldehyde

C9H13F3N2O6 — CID 158923975

IUPAC[(5R)-2-oxo-1,3-oxazolidin-5-yl]methyl (2S)-2-amino-3-hydroxypropanoate;2,2,2-trifluoroacetaldehyde
SMILESN[C@@H](CO)C(=O)OC[C@H]1CNC(=O)O1.O=CC(F)(F)F
InChIInChI=1S/C7H12N2O5.C2HF3O/c8-5(2-10)6(11)13-3-4-1-9-7(12)14-4;3-2(4,5)1-6/h4-5,10H,1-3,8H2,(H,9,12);1H/t4-,5+;/m1./s1
InChIKeyJIETUVTXAZRGIZ-JBUOLDKXSA-N
MW302.21 g/mol
LogP-1.29
Rot. Bonds4

About [(5R)-2-oxo-1,3-oxazolidin-5-yl]methyl (2S)-2-amino-3-hydroxypropanoate;2,2,2-trifluoroacetaldehyde

[(5R)-2-oxo-1,3-oxazolidin-5-yl]methyl (2S)-2-amino-3-hydroxypropanoate;2,2,2-trifluoroacetaldehyde (PubChem CID 158923975) has the molecular formula C9H13F3N2O6 and a molecular weight of 302.21 g/mol. Its IUPAC name is [(5R)-2-oxo-1,3-oxazolidin-5-yl]methyl (2S)-2-amino-3-hydroxypropanoate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name[(5R)-2-oxo-1,3-oxazolidin-5-yl]methyl (2S)-2-amino-3-hydroxypropanoate;2,2,2-trifluoroacetaldehyde
PubChem CID158923975
Molecular FormulaC9H13F3N2O6
Molecular Weight302.21 g/mol
Exact Mass302.07
IUPAC Name[(5R)-2-oxo-1,3-oxazolidin-5-yl]methyl (2S)-2-amino-3-hydroxypropanoate;2,2,2-trifluoroacetaldehyde
SMILESN[C@@H](CO)C(=O)OC[C@H]1CNC(=O)O1.O=CC(F)(F)F
InChIInChI=1S/C7H12N2O5.C2HF3O/c8-5(2-10)6(11)13-3-4-1-9-7(12)14-4;3-2(4,5)1-6/h4-5,10H,1-3,8H2,(H,9,12);1H/t4-,5+;/m1./s1
InChIKeyJIETUVTXAZRGIZ-JBUOLDKXSA-N
XLogP-1.29
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 5-1.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5R)-2-oxo-1,3-oxazolidin-5-yl]methyl (2S)-2-amino-3-hydroxypropanoate;2,2,2-trifluoroacetaldehyde?
The IUPAC name of [(5R)-2-oxo-1,3-oxazolidin-5-yl]methyl (2S)-2-amino-3-hydroxypropanoate;2,2,2-trifluoroacetaldehyde (CID 158923975) is [(5R)-2-oxo-1,3-oxazolidin-5-yl]methyl (2S)-2-amino-3-hydroxypropanoate;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for [(5R)-2-oxo-1,3-oxazolidin-5-yl]methyl (2S)-2-amino-3-hydroxypropanoate;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for [(5R)-2-oxo-1,3-oxazolidin-5-yl]methyl (2S)-2-amino-3-hydroxypropanoate;2,2,2-trifluoroacetaldehyde is N[C@@H](CO)C(=O)OC[C@H]1CNC(=O)O1.O=CC(F)(F)F.
What is the InChIKey of [(5R)-2-oxo-1,3-oxazolidin-5-yl]methyl (2S)-2-amino-3-hydroxypropanoate;2,2,2-trifluoroacetaldehyde?
The InChIKey is JIETUVTXAZRGIZ-JBUOLDKXSA-N. The full InChI is InChI=1S/C7H12N2O5.C2HF3O/c8-5(2-10)6(11)13-3-4-1-9-7(12)14-4;3-2(4,5)1-6/h4-5,10H,1-3,8H2,(H,9,12);1H/t4-,5+;/m1./s1.
What are the key properties of [(5R)-2-oxo-1,3-oxazolidin-5-yl]methyl (2S)-2-amino-3-hydroxypropanoate;2,2,2-trifluoroacetaldehyde?
[(5R)-2-oxo-1,3-oxazolidin-5-yl]methyl (2S)-2-amino-3-hydroxypropanoate;2,2,2-trifluoroacetaldehyde has a molecular weight of 302.21 g/mol, XLogP of -1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-2-oxo-1,3-oxazolidin-5-yl]methyl (2S)-2-amino-3-hydroxypropanoate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158923975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).