3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1,3-oxazolidine-3,4-dicarboxylate

C19H35NO6 — CID 101345555

IUPAC3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1,3-oxazolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@]1([C@H](O)C(C)(C)C)CO[C@H](C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H35NO6/c1-16(2,3)12(21)19(14(22)24-10)11-25-13(17(4,5)6)20(19)15(23)26-18(7,8)9/h12-13,21H,11H2,1-10H3/t12-,13-,19-/m1/s1
InChIKeyQMLOJQHYWHMOKS-VLXJIEOASA-N
MW373.49 g/mol
LogP2.94
Rot. Bonds2

About 3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1,3-oxazolidine-3,4-dicarboxylate

3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1,3-oxazolidine-3,4-dicarboxylate (PubChem CID 101345555) has the molecular formula C19H35NO6 and a molecular weight of 373.49 g/mol. Its IUPAC name is 3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1,3-oxazolidine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1,3-oxazolidine-3,4-dicarboxylate
PubChem CID101345555
Molecular FormulaC19H35NO6
Molecular Weight373.49 g/mol
Exact Mass373.25
IUPAC Name3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1,3-oxazolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@]1([C@H](O)C(C)(C)C)CO[C@H](C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H35NO6/c1-16(2,3)12(21)19(14(22)24-10)11-25-13(17(4,5)6)20(19)15(23)26-18(7,8)9/h12-13,21H,11H2,1-10H3/t12-,13-,19-/m1/s1
InChIKeyQMLOJQHYWHMOKS-VLXJIEOASA-N
XLogP2.94
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1,3-oxazolidine-3,4-dicarboxylate
CID 101345556
3-O-tert-butyl 4-O-methyl (2R,4S)-4-benzyl-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate
CID 11394792
methyl (2R,4R)-3-benzyl-2-tert-butyl-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-oxazolidine-4-carboxylate
CID 10926140
3-O-tert-butyl 4-O-methyl (4R)-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate
CID 70948298
5-O-tert-butyl 4-O-methyl (1S)-2-oxa-5-azabicyclo[2.2.1]heptane-4,5-dicarboxylate
CID 155905506
tert-butyl (4S)-4-[(1S,2S)-1,2-dihydroxy-3-methoxy-2-methyl-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15344420
tert-butyl (4R)-4-[(1S)-1-hydroxy-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11392503
tert-butyl 4-[(2S)-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118469598
1-O-tert-butyl 4-O-methyl 4-fluoropiperidine-1,4-dicarboxylate
CID 67487447
methyl (3R,6S,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 10565202
methyl (3S,6S,7aR)-3-tert-butyl-6-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 10967072
7-O-tert-butyl 1-O-methyl (1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
CID 101179984

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1,3-oxazolidine-3,4-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1,3-oxazolidine-3,4-dicarboxylate (CID 101345555) is 3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1,3-oxazolidine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1,3-oxazolidine-3,4-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1,3-oxazolidine-3,4-dicarboxylate is COC(=O)[C@]1([C@H](O)C(C)(C)C)CO[C@H](C(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1,3-oxazolidine-3,4-dicarboxylate?
The InChIKey is QMLOJQHYWHMOKS-VLXJIEOASA-N. The full InChI is InChI=1S/C19H35NO6/c1-16(2,3)12(21)19(14(22)24-10)11-25-13(17(4,5)6)20(19)15(23)26-18(7,8)9/h12-13,21H,11H2,1-10H3/t12-,13-,19-/m1/s1.
What are the key properties of 3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1,3-oxazolidine-3,4-dicarboxylate?
3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1,3-oxazolidine-3,4-dicarboxylate has a molecular weight of 373.49 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1,3-oxazolidine-3,4-dicarboxylate is sourced from PubChem (CID 101345555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).