tert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(2-pyridin-2-ylsulfanylethyl)-1,3-oxazolidine-3-carboxylate

C24H38N2O3S — CID 19014373

IUPACtert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(2-pyridin-2-ylsulfanylethyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CC2CCCCC2)C(CCSc2ccccn2)OC1(C)C
InChIInChI=1S/C24H38N2O3S/c1-23(2,3)29-22(27)26-19(17-18-11-7-6-8-12-18)20(28-24(26,4)5)14-16-30-21-13-9-10-15-25-21/h9-10,13,15,18-20H,6-8,11-12,14,16-17H2,1-5H3
InChIKeyJFLUKZQCBSWVFW-UHFFFAOYSA-N
MW434.65 g/mol
LogP6.27
Rot. Bonds6

About tert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(2-pyridin-2-ylsulfanylethyl)-1,3-oxazolidine-3-carboxylate

tert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(2-pyridin-2-ylsulfanylethyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 19014373) has the molecular formula C24H38N2O3S and a molecular weight of 434.65 g/mol. Its IUPAC name is tert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(2-pyridin-2-ylsulfanylethyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(2-pyridin-2-ylsulfanylethyl)-1,3-oxazolidine-3-carboxylate
PubChem CID19014373
Molecular FormulaC24H38N2O3S
Molecular Weight434.65 g/mol
Exact Mass434.26
IUPAC Nametert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(2-pyridin-2-ylsulfanylethyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CC2CCCCC2)C(CCSc2ccccn2)OC1(C)C
InChIInChI=1S/C24H38N2O3S/c1-23(2,3)29-22(27)26-19(17-18-11-7-6-8-12-18)20(28-24(26,4)5)14-16-30-21-13-9-10-15-25-21/h9-10,13,15,18-20H,6-8,11-12,14,16-17H2,1-5H3
InChIKeyJFLUKZQCBSWVFW-UHFFFAOYSA-N
XLogP6.27
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.65
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(2-pyridin-2-ylsulfanylethyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(2-pyridin-2-ylsulfanylethyl)-1,3-oxazolidine-3-carboxylate (CID 19014373) is tert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(2-pyridin-2-ylsulfanylethyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(2-pyridin-2-ylsulfanylethyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(2-pyridin-2-ylsulfanylethyl)-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(CC2CCCCC2)C(CCSc2ccccn2)OC1(C)C.
What is the InChIKey of tert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(2-pyridin-2-ylsulfanylethyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is JFLUKZQCBSWVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O3S/c1-23(2,3)29-22(27)26-19(17-18-11-7-6-8-12-18)20(28-24(26,4)5)14-16-30-21-13-9-10-15-25-21/h9-10,13,15,18-20H,6-8,11-12,14,16-17H2,1-5H3.
What are the key properties of tert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(2-pyridin-2-ylsulfanylethyl)-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(2-pyridin-2-ylsulfanylethyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 434.65 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(2-pyridin-2-ylsulfanylethyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 19014373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).