tert-butyl (4S)-4-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C20H23F2N5O3 — CID 139305853

IUPACtert-butyl (4S)-4-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](c2ccc(C#N)c(-c3ncnn3C(F)F)c2)COC1(C)C
InChIInChI=1S/C20H23F2N5O3/c1-19(2,3)30-18(28)26-15(10-29-20(26,4)5)12-6-7-13(9-23)14(8-12)16-24-11-25-27(16)17(21)22/h6-8,11,15,17H,10H2,1-5H3/t15-/m1/s1
InChIKeyRMTZOQCHMADPAS-OAHLLOKOSA-N
MW419.43 g/mol
LogP4.26
Rot. Bonds3

About tert-butyl (4S)-4-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 139305853) has the molecular formula C20H23F2N5O3 and a molecular weight of 419.43 g/mol. Its IUPAC name is tert-butyl (4S)-4-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID139305853
Molecular FormulaC20H23F2N5O3
Molecular Weight419.43 g/mol
Exact Mass419.18
IUPAC Nametert-butyl (4S)-4-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](c2ccc(C#N)c(-c3ncnn3C(F)F)c2)COC1(C)C
InChIInChI=1S/C20H23F2N5O3/c1-19(2,3)30-18(28)26-15(10-29-20(26,4)5)12-6-7-13(9-23)14(8-12)16-24-11-25-27(16)17(21)22/h6-8,11,15,17H,10H2,1-5H3/t15-/m1/s1
InChIKeyRMTZOQCHMADPAS-OAHLLOKOSA-N
XLogP4.26
TPSA93.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 139305853) is tert-butyl (4S)-4-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](c2ccc(C#N)c(-c3ncnn3C(F)F)c2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is RMTZOQCHMADPAS-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23F2N5O3/c1-19(2,3)30-18(28)26-15(10-29-20(26,4)5)12-6-7-13(9-23)14(8-12)16-24-11-25-27(16)17(21)22/h6-8,11,15,17H,10H2,1-5H3/t15-/m1/s1.
What are the key properties of tert-butyl (4S)-4-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 419.43 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 139305853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).