tert-butyl (4S)-3-tert-butyl-1,3-oxazolidine-4-carboxylate

C12H23NO3 — CID 170524626

IUPACtert-butyl (4S)-3-tert-butyl-1,3-oxazolidine-4-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1COCN1C(C)(C)C
InChIInChI=1S/C12H23NO3/c1-11(2,3)13-8-15-7-9(13)10(14)16-12(4,5)6/h9H,7-8H2,1-6H3/t9-/m0/s1
InChIKeyMYQAZCZGPYTQDZ-VIFPVBQESA-N
MW229.32 g/mol
LogP1.78
Rot. Bonds1

About tert-butyl (4S)-3-tert-butyl-1,3-oxazolidine-4-carboxylate

tert-butyl (4S)-3-tert-butyl-1,3-oxazolidine-4-carboxylate (PubChem CID 170524626) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl (4S)-3-tert-butyl-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-3-tert-butyl-1,3-oxazolidine-4-carboxylate
PubChem CID170524626
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl (4S)-3-tert-butyl-1,3-oxazolidine-4-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1COCN1C(C)(C)C
InChIInChI=1S/C12H23NO3/c1-11(2,3)13-8-15-7-9(13)10(14)16-12(4,5)6/h9H,7-8H2,1-6H3/t9-/m0/s1
InChIKeyMYQAZCZGPYTQDZ-VIFPVBQESA-N
XLogP1.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl 4-methyl (4R)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate
CID 688220
3-tert-Butyl 4-methyl (4S)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate
CID 688221
(4S)-3-(tert-Butoxycarbonyl)-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid
CID 6932187
3-Tert-butyl 4-methyl 2,2,5-trimethyl-1,3-oxazolidine-3,4-dicarboxylate
CID 43810963
3-tert-Butyl 4-methyl 2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate
CID 5138497
3-(Tert-butoxycarbonyl)-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid
CID 2816276
(2R,4S)-3-Tert-Butyl 4-Methyl 2-Tert-Butyloxazolidine-3,4-Dicarboxylate
CID 11044392
3-O-tert-butyl 4-O-methyl (2S,4S)-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate
CID 12993726
3-tert-Butyl 4-methyl (4R,5R)-2,2,5-trimethyl-1,3-oxazolidine-3,4-dicarboxylate
CID 39871801
(R)-3-(Tert-butoxycarbonyl)-2,2-dimethyloxazolidine-4-carboxylic acid
CID 6932185
3,4-Oxazolidinedicarboxylic acid, 2,2-dimethyl-, 3-(1,1-dimethylethyl) ester, (4S)-
CID 6932186
(4R,5S)-3-tert-Butyl 4-methyl 2,2,5-trimethyloxazolidine-3,4-dicarboxylate
CID 10923726

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3-tert-butyl-1,3-oxazolidine-4-carboxylate?
The IUPAC name of tert-butyl (4S)-3-tert-butyl-1,3-oxazolidine-4-carboxylate (CID 170524626) is tert-butyl (4S)-3-tert-butyl-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for tert-butyl (4S)-3-tert-butyl-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for tert-butyl (4S)-3-tert-butyl-1,3-oxazolidine-4-carboxylate is CC(C)(C)OC(=O)[C@@H]1COCN1C(C)(C)C.
What is the InChIKey of tert-butyl (4S)-3-tert-butyl-1,3-oxazolidine-4-carboxylate?
The InChIKey is MYQAZCZGPYTQDZ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H23NO3/c1-11(2,3)13-8-15-7-9(13)10(14)16-12(4,5)6/h9H,7-8H2,1-6H3/t9-/m0/s1.
What are the key properties of tert-butyl (4S)-3-tert-butyl-1,3-oxazolidine-4-carboxylate?
tert-butyl (4S)-3-tert-butyl-1,3-oxazolidine-4-carboxylate has a molecular weight of 229.32 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-3-tert-butyl-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 170524626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).