3-O-tert-butyl 4-O-propan-2-yl (2S,4R)-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate

C16H29NO5 — CID 155185679

IUPAC3-O-tert-butyl 4-O-propan-2-yl (2S,4R)-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate
SMILESCC(C)OC(=O)[C@H]1CO[C@@H](C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO5/c1-10(2)21-12(18)11-9-20-13(15(3,4)5)17(11)14(19)22-16(6,7)8/h10-11,13H,9H2,1-8H3/t11-,13+/m1/s1
InChIKeyIBUHBGJHMUJKIW-YPMHNXCESA-N
MW315.41 g/mol
LogP2.95
Rot. Bonds2

About 3-O-tert-butyl 4-O-propan-2-yl (2S,4R)-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate

3-O-tert-butyl 4-O-propan-2-yl (2S,4R)-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate (PubChem CID 155185679) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is 3-O-tert-butyl 4-O-propan-2-yl (2S,4R)-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 4-O-propan-2-yl (2S,4R)-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate
PubChem CID155185679
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Name3-O-tert-butyl 4-O-propan-2-yl (2S,4R)-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate
SMILESCC(C)OC(=O)[C@H]1CO[C@@H](C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO5/c1-10(2)21-12(18)11-9-20-13(15(3,4)5)17(11)14(19)22-16(6,7)8/h10-11,13H,9H2,1-8H3/t11-,13+/m1/s1
InChIKeyIBUHBGJHMUJKIW-YPMHNXCESA-N
XLogP2.95
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-O-tert-butyl 4-O-propan-2-yl (2S,4R)-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate with MolForge

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Related Compounds

3-O-tert-butyl 4-O-propan-2-yl (2S,4S)-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate
CID 164784727
3-O-tert-butyl 4-O-methyl (4R)-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate
CID 70948298
propan-2-yl (2R)-oxirane-2-carboxylate
CID 150807258
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
4-O-tert-butyl 1-O-propan-2-yl piperazine-1,4-dicarboxylate;formic acid
CID 142002254
5-O-tert-butyl 4-O-(chloromethyl) (1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate
CID 165438743
(2S,5S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-ylmorpholine-2-carboxylic acid
CID 168864811
2-O-tert-butyl 3-O-ethyl (3R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58405350
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 21339072
tert-butyl 3-propan-2-yloxyazetidine-1-carboxylate
CID 59346870
(1S,4S,6R,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid
CID 51922121
tert-butyl (4R)-4-(hydroxymethyl)-2-methyl-1,3-oxazolidine-3-carboxylate
CID 150151533

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 4-O-propan-2-yl (2S,4R)-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 4-O-propan-2-yl (2S,4R)-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate (CID 155185679) is 3-O-tert-butyl 4-O-propan-2-yl (2S,4R)-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 4-O-propan-2-yl (2S,4R)-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 4-O-propan-2-yl (2S,4R)-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate is CC(C)OC(=O)[C@H]1CO[C@@H](C(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 4-O-propan-2-yl (2S,4R)-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate?
The InChIKey is IBUHBGJHMUJKIW-YPMHNXCESA-N. The full InChI is InChI=1S/C16H29NO5/c1-10(2)21-12(18)11-9-20-13(15(3,4)5)17(11)14(19)22-16(6,7)8/h10-11,13H,9H2,1-8H3/t11-,13+/m1/s1.
What are the key properties of 3-O-tert-butyl 4-O-propan-2-yl (2S,4R)-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate?
3-O-tert-butyl 4-O-propan-2-yl (2S,4R)-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate has a molecular weight of 315.41 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 4-O-propan-2-yl (2S,4R)-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate is sourced from PubChem (CID 155185679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).