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

C22H39NO5 — CID 70077333

IUPACtert-butyl 4-(cyclohexylmethyl)-5-[(2R,4R,5R)-5-hydroxy-4-methyloxolan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H]1C[C@H](C2OC(C)(C)N(C(=O)OC(C)(C)C)C2CC2CCCCC2)O[C@H]1O
InChIInChI=1S/C22H39NO5/c1-14-12-17(26-19(14)24)18-16(13-15-10-8-7-9-11-15)23(22(5,6)27-18)20(25)28-21(2,3)4/h14-19,24H,7-13H2,1-6H3/t14-,16?,17-,18?,19-/m1/s1
InChIKeySTDYLHSYLBSKJU-BUGHFKPHSA-N
MW397.56 g/mol
LogP4.44
Rot. Bonds3

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

tert-butyl 4-(cyclohexylmethyl)-5-[(2R,4R,5R)-5-hydroxy-4-methyloxolan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 70077333) has the molecular formula C22H39NO5 and a molecular weight of 397.56 g/mol. Its IUPAC name is tert-butyl 4-(cyclohexylmethyl)-5-[(2R,4R,5R)-5-hydroxy-4-methyloxolan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(cyclohexylmethyl)-5-[(2R,4R,5R)-5-hydroxy-4-methyloxolan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID70077333
Molecular FormulaC22H39NO5
Molecular Weight397.56 g/mol
Exact Mass397.28
IUPAC Nametert-butyl 4-(cyclohexylmethyl)-5-[(2R,4R,5R)-5-hydroxy-4-methyloxolan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H]1C[C@H](C2OC(C)(C)N(C(=O)OC(C)(C)C)C2CC2CCCCC2)O[C@H]1O
InChIInChI=1S/C22H39NO5/c1-14-12-17(26-19(14)24)18-16(13-15-10-8-7-9-11-15)23(22(5,6)27-18)20(25)28-21(2,3)4/h14-19,24H,7-13H2,1-6H3/t14-,16?,17-,18?,19-/m1/s1
InChIKeySTDYLHSYLBSKJU-BUGHFKPHSA-N
XLogP4.44
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyclohexylmethyl)-5-[(2R,4R,5R)-5-hydroxy-4-methyloxolan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-(cyclohexylmethyl)-5-[(2R,4R,5R)-5-hydroxy-4-methyloxolan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 70077333) is tert-butyl 4-(cyclohexylmethyl)-5-[(2R,4R,5R)-5-hydroxy-4-methyloxolan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(cyclohexylmethyl)-5-[(2R,4R,5R)-5-hydroxy-4-methyloxolan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-(cyclohexylmethyl)-5-[(2R,4R,5R)-5-hydroxy-4-methyloxolan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C[C@@H]1C[C@H](C2OC(C)(C)N(C(=O)OC(C)(C)C)C2CC2CCCCC2)O[C@H]1O.
What is the InChIKey of tert-butyl 4-(cyclohexylmethyl)-5-[(2R,4R,5R)-5-hydroxy-4-methyloxolan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is STDYLHSYLBSKJU-BUGHFKPHSA-N. The full InChI is InChI=1S/C22H39NO5/c1-14-12-17(26-19(14)24)18-16(13-15-10-8-7-9-11-15)23(22(5,6)27-18)20(25)28-21(2,3)4/h14-19,24H,7-13H2,1-6H3/t14-,16?,17-,18?,19-/m1/s1.
What are the key properties of tert-butyl 4-(cyclohexylmethyl)-5-[(2R,4R,5R)-5-hydroxy-4-methyloxolan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-(cyclohexylmethyl)-5-[(2R,4R,5R)-5-hydroxy-4-methyloxolan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 397.56 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(cyclohexylmethyl)-5-[(2R,4R,5R)-5-hydroxy-4-methyloxolan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 70077333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).