tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C21H39NO4 — CID 15021656

IUPACtert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(O)C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1
InChIInChI=1S/C21H39NO4/c1-19(2,3)26-18(23)22-16(13-15-11-9-8-10-12-15)17(14-20(4,5)24)25-21(22,6)7/h15-17,24H,8-14H2,1-7H3/t16-,17-/m0/s1
InChIKeyVXEOROOAVIUGGQ-IRXDYDNUSA-N
MW369.55 g/mol
LogP4.86
Rot. Bonds4

About tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 15021656) has the molecular formula C21H39NO4 and a molecular weight of 369.55 g/mol. Its IUPAC name is tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID15021656
Molecular FormulaC21H39NO4
Molecular Weight369.55 g/mol
Exact Mass369.29
IUPAC Nametert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(O)C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1
InChIInChI=1S/C21H39NO4/c1-19(2,3)26-18(23)22-16(13-15-11-9-8-10-12-15)17(14-20(4,5)24)25-21(22,6)7/h15-17,24H,8-14H2,1-7H3/t16-,17-/m0/s1
InChIKeyVXEOROOAVIUGGQ-IRXDYDNUSA-N
XLogP4.86
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 15021656) is tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(O)C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1.
What is the InChIKey of tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is VXEOROOAVIUGGQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H39NO4/c1-19(2,3)26-18(23)22-16(13-15-11-9-8-10-12-15)17(14-20(4,5)24)25-21(22,6)7/h15-17,24H,8-14H2,1-7H3/t16-,17-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 369.55 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 15021656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).