tert-butyl (4S)-4-[(2R)-2-(5-chloro-2-cyano-4-fluorophenyl)sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C24H27ClFN3O3S — CID 91238357

IUPACtert-butyl (4S)-4-[(2R)-2-(5-chloro-2-cyano-4-fluorophenyl)sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](C[C@@H](Sc2cc(Cl)c(F)cc2C#N)c2cccnc2)COC1(C)C
InChIInChI=1S/C24H27ClFN3O3S/c1-23(2,3)32-22(30)29-17(14-31-24(29,4)5)10-20(15-7-6-8-28-13-15)33-21-11-18(25)19(26)9-16(21)12-27/h6-9,11,13,17,20H,10,14H2,1-5H3/t17-,20+/m0/s1
InChIKeyWJTQWOKFIRJQIZ-FXAWDEMLSA-N
MW492.02 g/mol
LogP6.34
Rot. Bonds5

About tert-butyl (4S)-4-[(2R)-2-(5-chloro-2-cyano-4-fluorophenyl)sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(2R)-2-(5-chloro-2-cyano-4-fluorophenyl)sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 91238357) has the molecular formula C24H27ClFN3O3S and a molecular weight of 492.02 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(2R)-2-(5-chloro-2-cyano-4-fluorophenyl)sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(2R)-2-(5-chloro-2-cyano-4-fluorophenyl)sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID91238357
Molecular FormulaC24H27ClFN3O3S
Molecular Weight492.02 g/mol
Exact Mass491.14
IUPAC Nametert-butyl (4S)-4-[(2R)-2-(5-chloro-2-cyano-4-fluorophenyl)sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](C[C@@H](Sc2cc(Cl)c(F)cc2C#N)c2cccnc2)COC1(C)C
InChIInChI=1S/C24H27ClFN3O3S/c1-23(2,3)32-22(30)29-17(14-31-24(29,4)5)10-20(15-7-6-8-28-13-15)33-21-11-18(25)19(26)9-16(21)12-27/h6-9,11,13,17,20H,10,14H2,1-5H3/t17-,20+/m0/s1
InChIKeyWJTQWOKFIRJQIZ-FXAWDEMLSA-N
XLogP6.34
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.02
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4S)-4-[(2R)-2-(5-chloro-2-cyano-4-fluorophenyl)sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(2R)-2-(5-chloro-2-cyano-4-fluorophenyl)sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(2R)-2-(5-chloro-2-cyano-4-fluorophenyl)sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 91238357) is tert-butyl (4S)-4-[(2R)-2-(5-chloro-2-cyano-4-fluorophenyl)sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(2R)-2-(5-chloro-2-cyano-4-fluorophenyl)sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(2R)-2-(5-chloro-2-cyano-4-fluorophenyl)sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](C[C@@H](Sc2cc(Cl)c(F)cc2C#N)c2cccnc2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(2R)-2-(5-chloro-2-cyano-4-fluorophenyl)sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is WJTQWOKFIRJQIZ-FXAWDEMLSA-N. The full InChI is InChI=1S/C24H27ClFN3O3S/c1-23(2,3)32-22(30)29-17(14-31-24(29,4)5)10-20(15-7-6-8-28-13-15)33-21-11-18(25)19(26)9-16(21)12-27/h6-9,11,13,17,20H,10,14H2,1-5H3/t17-,20+/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(2R)-2-(5-chloro-2-cyano-4-fluorophenyl)sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(2R)-2-(5-chloro-2-cyano-4-fluorophenyl)sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 492.02 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(2R)-2-(5-chloro-2-cyano-4-fluorophenyl)sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 91238357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).