3-O-tert-butyl 4-O-methyl (2R,4S)-4-benzyl-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate

C21H31NO5 — CID 11394792

IUPAC3-O-tert-butyl 4-O-methyl (2R,4S)-4-benzyl-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)CO[C@H](C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO5/c1-19(2,3)16-22(18(24)27-20(4,5)6)21(14-26-16,17(23)25-7)13-15-11-9-8-10-12-15/h8-12,16H,13-14H2,1-7H3/t16-,21+/m1/s1
InChIKeyJJMNBMUHEJZHOF-IERDGZPVSA-N
MW377.48 g/mol
LogP3.78
Rot. Bonds3

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

3-O-tert-butyl 4-O-methyl (2R,4S)-4-benzyl-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate (PubChem CID 11394792) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is 3-O-tert-butyl 4-O-methyl (2R,4S)-4-benzyl-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 4-O-methyl (2R,4S)-4-benzyl-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate
PubChem CID11394792
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name3-O-tert-butyl 4-O-methyl (2R,4S)-4-benzyl-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)CO[C@H](C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO5/c1-19(2,3)16-22(18(24)27-20(4,5)6)21(14-26-16,17(23)25-7)13-15-11-9-8-10-12-15/h8-12,16H,13-14H2,1-7H3/t16-,21+/m1/s1
InChIKeyJJMNBMUHEJZHOF-IERDGZPVSA-N
XLogP3.78
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 2-O-methyl (2R,4R)-2-benzyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 101423756
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
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
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
benzyl 2-tert-butyl-4-(hydroxymethyl)-4-methyl-1,3-oxazolidine-3-carboxylate
CID 11573109
6-O-benzyl 7a-O-methyl (3S,6R,7aR)-6-benzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate
CID 10874277
tert-butyl 1-benzyl-5-oxo-7-azabicyclo[4.1.0]heptane-7-carboxylate
CID 135005685
methyl (2R,4R)-3-benzyl-2-tert-butyl-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-oxazolidine-4-carboxylate
CID 10926140
1-O-tert-butyl 2-O-methyl (4R)-4-hydroxy-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156704536
methyl (2R,4R)-4-benzyl-2-tert-butyl-3-formyl-1,3-thiazolidine-4-carboxylate
CID 134870523
2-O-tert-butyl 1-O-methyl 1-benzyl-3H-isoindole-1,2-dicarboxylate
CID 142960074
methyl (2R,4S)-4-benzyl-2-tert-butyl-3-formyl-1,3-thiazolidine-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 4-O-methyl (2R,4S)-4-benzyl-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 4-O-methyl (2R,4S)-4-benzyl-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate (CID 11394792) is 3-O-tert-butyl 4-O-methyl (2R,4S)-4-benzyl-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 4-O-methyl (2R,4S)-4-benzyl-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 4-O-methyl (2R,4S)-4-benzyl-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate is COC(=O)[C@]1(Cc2ccccc2)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,4S)-4-benzyl-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate?
The InChIKey is JJMNBMUHEJZHOF-IERDGZPVSA-N. The full InChI is InChI=1S/C21H31NO5/c1-19(2,3)16-22(18(24)27-20(4,5)6)21(14-26-16,17(23)25-7)13-15-11-9-8-10-12-15/h8-12,16H,13-14H2,1-7H3/t16-,21+/m1/s1.
What are the key properties of 3-O-tert-butyl 4-O-methyl (2R,4S)-4-benzyl-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate?
3-O-tert-butyl 4-O-methyl (2R,4S)-4-benzyl-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate has a molecular weight of 377.48 g/mol, XLogP of 3.78, 3 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-methyl (2R,4S)-4-benzyl-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate is sourced from PubChem (CID 11394792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).