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

C11H12ClF6N3O5 — CID 175877440

IUPAC(3S)-3-pyrimidin-5-yl-1,2-oxazolidine;bis(2,2,2-trifluoroacetic acid);hydrochloride
SMILESCl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ncc([C@@H]2CCON2)cn1
InChIInChI=1S/C7H9N3O.2C2HF3O2.ClH/c1-2-11-10-7(1)6-3-8-5-9-4-6;2*3-2(4,5)1(6)7;/h3-5,7,10H,1-2H2;2*(H,6,7);1H/t7-;;;/m0.../s1
InChIKeyOSAIQUGMEZZHCE-QTPLPEIMSA-N
MW415.67 g/mol
LogP2.13
Rot. Bonds1

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

(3S)-3-pyrimidin-5-yl-1,2-oxazolidine;bis(2,2,2-trifluoroacetic acid);hydrochloride (PubChem CID 175877440) has the molecular formula C11H12ClF6N3O5 and a molecular weight of 415.67 g/mol. Its IUPAC name is (3S)-3-pyrimidin-5-yl-1,2-oxazolidine;bis(2,2,2-trifluoroacetic acid);hydrochloride.

Molecular Properties

Compound Name(3S)-3-pyrimidin-5-yl-1,2-oxazolidine;bis(2,2,2-trifluoroacetic acid);hydrochloride
PubChem CID175877440
Molecular FormulaC11H12ClF6N3O5
Molecular Weight415.67 g/mol
Exact Mass415.04
IUPAC Name(3S)-3-pyrimidin-5-yl-1,2-oxazolidine;bis(2,2,2-trifluoroacetic acid);hydrochloride
SMILESCl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ncc([C@@H]2CCON2)cn1
InChIInChI=1S/C7H9N3O.2C2HF3O2.ClH/c1-2-11-10-7(1)6-3-8-5-9-4-6;2*3-2(4,5)1(6)7;/h3-5,7,10H,1-2H2;2*(H,6,7);1H/t7-;;;/m0.../s1
InChIKeyOSAIQUGMEZZHCE-QTPLPEIMSA-N
XLogP2.13
TPSA121.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.67
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-pyrimidin-5-yl-1,2-oxazolidine;bis(2,2,2-trifluoroacetic acid);hydrochloride?
The IUPAC name of (3S)-3-pyrimidin-5-yl-1,2-oxazolidine;bis(2,2,2-trifluoroacetic acid);hydrochloride (CID 175877440) is (3S)-3-pyrimidin-5-yl-1,2-oxazolidine;bis(2,2,2-trifluoroacetic acid);hydrochloride.
What is the SMILES notation for (3S)-3-pyrimidin-5-yl-1,2-oxazolidine;bis(2,2,2-trifluoroacetic acid);hydrochloride?
The canonical SMILES for (3S)-3-pyrimidin-5-yl-1,2-oxazolidine;bis(2,2,2-trifluoroacetic acid);hydrochloride is Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ncc([C@@H]2CCON2)cn1.
What is the InChIKey of (3S)-3-pyrimidin-5-yl-1,2-oxazolidine;bis(2,2,2-trifluoroacetic acid);hydrochloride?
The InChIKey is OSAIQUGMEZZHCE-QTPLPEIMSA-N. The full InChI is InChI=1S/C7H9N3O.2C2HF3O2.ClH/c1-2-11-10-7(1)6-3-8-5-9-4-6;2*3-2(4,5)1(6)7;/h3-5,7,10H,1-2H2;2*(H,6,7);1H/t7-;;;/m0.../s1.
What are the key properties of (3S)-3-pyrimidin-5-yl-1,2-oxazolidine;bis(2,2,2-trifluoroacetic acid);hydrochloride?
(3S)-3-pyrimidin-5-yl-1,2-oxazolidine;bis(2,2,2-trifluoroacetic acid);hydrochloride has a molecular weight of 415.67 g/mol, XLogP of 2.13, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-pyrimidin-5-yl-1,2-oxazolidine;bis(2,2,2-trifluoroacetic acid);hydrochloride is sourced from PubChem (CID 175877440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).