tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(R)-hydroxy(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C21H34N2O4S — CID 15030063

IUPACtert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(R)-hydroxy(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H]([C@@H](O)c2nccs2)OC1(C)C
InChIInChI=1S/C21H34N2O4S/c1-20(2,3)27-19(25)23-15(13-14-9-7-6-8-10-14)17(26-21(23,4)5)16(24)18-22-11-12-28-18/h11-12,14-17,24H,6-10,13H2,1-5H3/t15-,16+,17+/m0/s1
InChIKeyCOHPPHZANISFFS-GVDBMIGSSA-N
MW410.58 g/mol
LogP4.89
Rot. Bonds4

About tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(R)-hydroxy(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(R)-hydroxy(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 15030063) has the molecular formula C21H34N2O4S and a molecular weight of 410.58 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(R)-hydroxy(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(R)-hydroxy(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID15030063
Molecular FormulaC21H34N2O4S
Molecular Weight410.58 g/mol
Exact Mass410.22
IUPAC Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(R)-hydroxy(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H]([C@@H](O)c2nccs2)OC1(C)C
InChIInChI=1S/C21H34N2O4S/c1-20(2,3)27-19(25)23-15(13-14-9-7-6-8-10-14)17(26-21(23,4)5)16(24)18-22-11-12-28-18/h11-12,14-17,24H,6-10,13H2,1-5H3/t15-,16+,17+/m0/s1
InChIKeyCOHPPHZANISFFS-GVDBMIGSSA-N
XLogP4.89
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(R)-hydroxy(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(R)-hydroxy(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 15030063) is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(R)-hydroxy(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(R)-hydroxy(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(R)-hydroxy(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H]([C@@H](O)c2nccs2)OC1(C)C.
What is the InChIKey of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(R)-hydroxy(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is COHPPHZANISFFS-GVDBMIGSSA-N. The full InChI is InChI=1S/C21H34N2O4S/c1-20(2,3)27-19(25)23-15(13-14-9-7-6-8-10-14)17(26-21(23,4)5)16(24)18-22-11-12-28-18/h11-12,14-17,24H,6-10,13H2,1-5H3/t15-,16+,17+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(R)-hydroxy(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(R)-hydroxy(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 410.58 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(R)-hydroxy(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 15030063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).