tert-butyl (4R,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate

C17H25NO4 — CID 58420330

IUPACtert-butyl (4R,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CO)[C@@H](c2ccccc2)OC1(C)C
InChIInChI=1S/C17H25NO4/c1-16(2,3)22-15(20)18-13(11-19)14(21-17(18,4)5)12-9-7-6-8-10-12/h6-10,13-14,19H,11H2,1-5H3/t13-,14-/m1/s1
InChIKeyLBTFCAQHUDISGT-ZIAGYGMSSA-N
MW307.39 g/mol
LogP3.09
Rot. Bonds2

About tert-butyl (4R,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate (PubChem CID 58420330) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl (4R,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
PubChem CID58420330
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nametert-butyl (4R,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CO)[C@@H](c2ccccc2)OC1(C)C
InChIInChI=1S/C17H25NO4/c1-16(2,3)22-15(20)18-13(11-19)14(21-17(18,4)5)12-9-7-6-8-10-12/h6-10,13-14,19H,11H2,1-5H3/t13-,14-/m1/s1
InChIKeyLBTFCAQHUDISGT-ZIAGYGMSSA-N
XLogP3.09
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate (CID 58420330) is tert-butyl (4R,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](CO)[C@@H](c2ccccc2)OC1(C)C.
What is the InChIKey of tert-butyl (4R,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is LBTFCAQHUDISGT-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H25NO4/c1-16(2,3)22-15(20)18-13(11-19)14(21-17(18,4)5)12-9-7-6-8-10-12/h6-10,13-14,19H,11H2,1-5H3/t13-,14-/m1/s1.
What are the key properties of tert-butyl (4R,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 58420330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).