tert-butyl (2R)-4,4-dimethyl-2-[(R)-phenyl(phenylmethoxy)methyl]-1,3-oxazolidine-3-carboxylate

C24H31NO4 — CID 100920373

IUPACtert-butyl (2R)-4,4-dimethyl-2-[(R)-phenyl(phenylmethoxy)methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]([C@H](OCc2ccccc2)c2ccccc2)OCC1(C)C
InChIInChI=1S/C24H31NO4/c1-23(2,3)29-22(26)25-21(28-17-24(25,4)5)20(19-14-10-7-11-15-19)27-16-18-12-8-6-9-13-18/h6-15,20-21H,16-17H2,1-5H3/t20-,21-/m1/s1
InChIKeyGNQFCBGHQKALMV-NHCUHLMSSA-N
MW397.52 g/mol
LogP5.32
Rot. Bonds5

About tert-butyl (2R)-4,4-dimethyl-2-[(R)-phenyl(phenylmethoxy)methyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (2R)-4,4-dimethyl-2-[(R)-phenyl(phenylmethoxy)methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 100920373) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is tert-butyl (2R)-4,4-dimethyl-2-[(R)-phenyl(phenylmethoxy)methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4,4-dimethyl-2-[(R)-phenyl(phenylmethoxy)methyl]-1,3-oxazolidine-3-carboxylate
PubChem CID100920373
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Nametert-butyl (2R)-4,4-dimethyl-2-[(R)-phenyl(phenylmethoxy)methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]([C@H](OCc2ccccc2)c2ccccc2)OCC1(C)C
InChIInChI=1S/C24H31NO4/c1-23(2,3)29-22(26)25-21(28-17-24(25,4)5)20(19-14-10-7-11-15-19)27-16-18-12-8-6-9-13-18/h6-15,20-21H,16-17H2,1-5H3/t20-,21-/m1/s1
InChIKeyGNQFCBGHQKALMV-NHCUHLMSSA-N
XLogP5.32
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-benzoyl-4,4-dimethyl-1,3-oxazolidine-3-carboxylate
CID 124705218
tert-butyl (4S)-2,2-dimethyl-4-[(2S)-3-oxo-2-phenylmethoxypropyl]-1,3-oxazolidine-3-carboxylate
CID 146169722
tert-butyl (4R)-2,2-dimethyl-4-[(1S)-2-oxo-1-phenylmethoxyethyl]-1,3-oxazolidine-3-carboxylate
CID 10450484
tert-butyl (4S)-2,2-dimethyl-4-[(1S,2S)-3-oxo-1,2-bis(phenylmethoxy)propyl]-1,3-oxazolidine-3-carboxylate
CID 14523272
tert-butyl (4S)-4-[(Z,1R)-4-hydroxy-1-phenylmethoxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 54752640
tert-butyl (4S)-4-[(2R)-2-hydroxy-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91369582
tert-butyl 5-(2,2-diphenylethyl)-4-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 10431656
tert-butyl (4S)-2,2-dimethyl-4-[[1-(phenylmethoxymethyl)cyclopropyl]methyl]-1,3-oxazolidine-3-carboxylate
CID 22882480
tert-butyl (4S)-2,2-dimethyl-4-[(1R)-4-methylsulfonyloxy-1-phenylmethoxybutyl]-1,3-oxazolidine-3-carboxylate
CID 54598005
tert-butyl (4S)-2,2-dimethyl-4-(1-phenylmethoxycyclopropyl)-1,3-oxazolidine-3-carboxylate
CID 140762758
tert-butyl (4S)-4-[(S)-(1,2,3,4,5,6-13C6)cyclohexatrienyl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 169442028
tert-butyl (5R)-5-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 69335308

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4,4-dimethyl-2-[(R)-phenyl(phenylmethoxy)methyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (2R)-4,4-dimethyl-2-[(R)-phenyl(phenylmethoxy)methyl]-1,3-oxazolidine-3-carboxylate (CID 100920373) is tert-butyl (2R)-4,4-dimethyl-2-[(R)-phenyl(phenylmethoxy)methyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4,4-dimethyl-2-[(R)-phenyl(phenylmethoxy)methyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (2R)-4,4-dimethyl-2-[(R)-phenyl(phenylmethoxy)methyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H]([C@H](OCc2ccccc2)c2ccccc2)OCC1(C)C.
What is the InChIKey of tert-butyl (2R)-4,4-dimethyl-2-[(R)-phenyl(phenylmethoxy)methyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is GNQFCBGHQKALMV-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H31NO4/c1-23(2,3)29-22(26)25-21(28-17-24(25,4)5)20(19-14-10-7-11-15-19)27-16-18-12-8-6-9-13-18/h6-15,20-21H,16-17H2,1-5H3/t20-,21-/m1/s1.
What are the key properties of tert-butyl (2R)-4,4-dimethyl-2-[(R)-phenyl(phenylmethoxy)methyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (2R)-4,4-dimethyl-2-[(R)-phenyl(phenylmethoxy)methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4,4-dimethyl-2-[(R)-phenyl(phenylmethoxy)methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 100920373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).