tert-butyl (3R)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carboxylate;5-[(3R)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

C25H27F3N6O6 — CID 175877325

IUPACtert-butyl (3R)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carboxylate;5-[(3R)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1OCC[C@@H]1c1cncc(C#N)c1.N#Cc1cncc([C@H]2CCON2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N3O3.C9H9N3O.C2HF3O2/c1-14(2,3)20-13(18)17-12(4-5-19-17)11-6-10(7-15)8-16-9-11;10-4-7-3-8(6-11-5-7)9-1-2-13-12-9;3-2(4,5)1(6)7/h6,8-9,12H,4-5H2,1-3H3;3,5-6,9,12H,1-2H2;(H,6,7)/t12-;9-;/m11./s1
InChIKeyDNCXAWQRLKHFKO-XQGRADOOSA-N
MW564.52 g/mol
LogP4.12
Rot. Bonds2

About tert-butyl (3R)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carboxylate;5-[(3R)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

tert-butyl (3R)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carboxylate;5-[(3R)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 175877325) has the molecular formula C25H27F3N6O6 and a molecular weight of 564.52 g/mol. Its IUPAC name is tert-butyl (3R)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carboxylate;5-[(3R)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl (3R)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carboxylate;5-[(3R)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID175877325
Molecular FormulaC25H27F3N6O6
Molecular Weight564.52 g/mol
Exact Mass564.19
IUPAC Nametert-butyl (3R)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carboxylate;5-[(3R)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1OCC[C@@H]1c1cncc(C#N)c1.N#Cc1cncc([C@H]2CCON2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N3O3.C9H9N3O.C2HF3O2/c1-14(2,3)20-13(18)17-12(4-5-19-17)11-6-10(7-15)8-16-9-11;10-4-7-3-8(6-11-5-7)9-1-2-13-12-9;3-2(4,5)1(6)7/h6,8-9,12H,4-5H2,1-3H3;3,5-6,9,12H,1-2H2;(H,6,7)/t12-;9-;/m11./s1
InChIKeyDNCXAWQRLKHFKO-XQGRADOOSA-N
XLogP4.12
TPSA170.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.52
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3R)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carboxylate;5-[(3R)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate
CID 162376389
tert-butyl (3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine-2-carboxylate;(3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine
CID 175877455
5-[(3S)-2-(piperidine-4-carbonyl)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile
CID 162376340
5-[(3S)-2-(4-methylpiperidine-4-carbonyl)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile
CID 162376329
(3S)-3-pyrimidin-5-yl-1,2-oxazolidine;bis(2,2,2-trifluoroacetic acid);hydrochloride
CID 175877440
5-[(3S)-2-[4-(hydroxymethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile
CID 172582773
tert-butyl (3S)-3-(3-cyano-5-fluoro-4-methylphenyl)-1,2-oxazolidine-2-carboxylate
CID 168823433
tert-butyl (3R,4R)-3-fluoro-4-[(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate
CID 168839024
tert-butyl 3-(5-fluoro-4-methyl-3-pyridinyl)-1,2-oxazolidine-2-carboxylate
CID 175447838
2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]-5-fluoropyrimidine-4-carboxamide
CID 162376527
5-[(3S)-2-[1-(6-oxo-1H-pyrimidin-2-yl)piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile
CID 162376315
[(3S)-3-(5-methyl-3-pyridinyl)-1,2-oxazolidin-2-yl]-piperidin-4-ylmethanone
CID 172581383

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carboxylate;5-[(3R)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl (3R)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carboxylate;5-[(3R)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 175877325) is tert-butyl (3R)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carboxylate;5-[(3R)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl (3R)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carboxylate;5-[(3R)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl (3R)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carboxylate;5-[(3R)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1OCC[C@@H]1c1cncc(C#N)c1.N#Cc1cncc([C@H]2CCON2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl (3R)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carboxylate;5-[(3R)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is DNCXAWQRLKHFKO-XQGRADOOSA-N. The full InChI is InChI=1S/C14H17N3O3.C9H9N3O.C2HF3O2/c1-14(2,3)20-13(18)17-12(4-5-19-17)11-6-10(7-15)8-16-9-11;10-4-7-3-8(6-11-5-7)9-1-2-13-12-9;3-2(4,5)1(6)7/h6,8-9,12H,4-5H2,1-3H3;3,5-6,9,12H,1-2H2;(H,6,7)/t12-;9-;/m11./s1.
What are the key properties of tert-butyl (3R)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carboxylate;5-[(3R)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
tert-butyl (3R)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carboxylate;5-[(3R)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 564.52 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carboxylate;5-[(3R)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175877325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).