(3S)-3-pyrimidin-5-yl-1,2-oxazolidine-2-carbaldehyde;2,2,2-trifluoroacetic acid

C10H10F3N3O4 — CID 175940664

IUPAC(3S)-3-pyrimidin-5-yl-1,2-oxazolidine-2-carbaldehyde;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=CN1OCC[C@H]1c1cncnc1
InChIInChI=1S/C8H9N3O2.C2HF3O2/c12-6-11-8(1-2-13-11)7-3-9-5-10-4-7;3-2(4,5)1(6)7/h3-6,8H,1-2H2;(H,6,7)/t8-;/m0./s1
InChIKeyLSNPDTKDDBWIBD-QRPNPIFTSA-N
MW293.20 g/mol
LogP0.94
Rot. Bonds2

About (3S)-3-pyrimidin-5-yl-1,2-oxazolidine-2-carbaldehyde;2,2,2-trifluoroacetic acid

(3S)-3-pyrimidin-5-yl-1,2-oxazolidine-2-carbaldehyde;2,2,2-trifluoroacetic acid (PubChem CID 175940664) has the molecular formula C10H10F3N3O4 and a molecular weight of 293.20 g/mol. Its IUPAC name is (3S)-3-pyrimidin-5-yl-1,2-oxazolidine-2-carbaldehyde;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-3-pyrimidin-5-yl-1,2-oxazolidine-2-carbaldehyde;2,2,2-trifluoroacetic acid
PubChem CID175940664
Molecular FormulaC10H10F3N3O4
Molecular Weight293.20 g/mol
Exact Mass293.06
IUPAC Name(3S)-3-pyrimidin-5-yl-1,2-oxazolidine-2-carbaldehyde;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=CN1OCC[C@H]1c1cncnc1
InChIInChI=1S/C8H9N3O2.C2HF3O2/c12-6-11-8(1-2-13-11)7-3-9-5-10-4-7;3-2(4,5)1(6)7/h3-6,8H,1-2H2;(H,6,7)/t8-;/m0./s1
InChIKeyLSNPDTKDDBWIBD-QRPNPIFTSA-N
XLogP0.94
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-pyrimidin-5-yl-1,2-oxazolidine-2-carbaldehyde;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-3-pyrimidin-5-yl-1,2-oxazolidine-2-carbaldehyde;2,2,2-trifluoroacetic acid (CID 175940664) is (3S)-3-pyrimidin-5-yl-1,2-oxazolidine-2-carbaldehyde;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-3-pyrimidin-5-yl-1,2-oxazolidine-2-carbaldehyde;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-3-pyrimidin-5-yl-1,2-oxazolidine-2-carbaldehyde;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=CN1OCC[C@H]1c1cncnc1.
What is the InChIKey of (3S)-3-pyrimidin-5-yl-1,2-oxazolidine-2-carbaldehyde;2,2,2-trifluoroacetic acid?
The InChIKey is LSNPDTKDDBWIBD-QRPNPIFTSA-N. The full InChI is InChI=1S/C8H9N3O2.C2HF3O2/c12-6-11-8(1-2-13-11)7-3-9-5-10-4-7;3-2(4,5)1(6)7/h3-6,8H,1-2H2;(H,6,7)/t8-;/m0./s1.
What are the key properties of (3S)-3-pyrimidin-5-yl-1,2-oxazolidine-2-carbaldehyde;2,2,2-trifluoroacetic acid?
(3S)-3-pyrimidin-5-yl-1,2-oxazolidine-2-carbaldehyde;2,2,2-trifluoroacetic acid has a molecular weight of 293.20 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-pyrimidin-5-yl-1,2-oxazolidine-2-carbaldehyde;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175940664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).