tert-butyl (4R)-2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate

C21H33NO3 — CID 71508454

IUPACtert-butyl (4R)-2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)c1ccc(CC[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H33NO3/c1-15(2)17-11-8-16(9-12-17)10-13-18-14-24-21(6,7)22(18)19(23)25-20(3,4)5/h8-9,11-12,15,18H,10,13-14H2,1-7H3/t18-/m1/s1
InChIKeyVTJXHAGIGLOQBO-GOSISDBHSA-N
MW347.50 g/mol
LogP5.11
Rot. Bonds4

About tert-butyl (4R)-2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 71508454) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is tert-butyl (4R)-2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate
PubChem CID71508454
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Nametert-butyl (4R)-2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)c1ccc(CC[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H33NO3/c1-15(2)17-11-8-16(9-12-17)10-13-18-14-24-21(6,7)22(18)19(23)25-20(3,4)5/h8-9,11-12,15,18H,10,13-14H2,1-7H3/t18-/m1/s1
InChIKeyVTJXHAGIGLOQBO-GOSISDBHSA-N
XLogP5.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.50
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (4R)-2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (4S)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 15850664
tert-butyl (4R)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 10990397
tert-butyl 4-[2-(4-isocyanatophenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 87287898
tert-butyl (4S)-4-[2-[4-[(4-chlorobenzoyl)-methylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67151549
tert-butyl 4-[2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67151625
tert-butyl (4S)-4-[2-[4-[(5-tert-butylpyrimidin-2-yl)amino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67502410
tert-butyl (4R)-2,2-dimethyl-4-[2-(4-undec-1-ynylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate
CID 101045366
tert-butyl 4-[(2S)-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118469598
3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid
CID 10635974
tert-butyl (4S)-4-[(2R)-2-hydroxy-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91369582
tert-butyl (4S)-4-(furan-3-ylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 25224151
tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 86591182

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate (CID 71508454) is tert-butyl (4R)-2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate is CC(C)c1ccc(CC[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (4R)-2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is VTJXHAGIGLOQBO-GOSISDBHSA-N. The full InChI is InChI=1S/C21H33NO3/c1-15(2)17-11-8-16(9-12-17)10-13-18-14-24-21(6,7)22(18)19(23)25-20(3,4)5/h8-9,11-12,15,18H,10,13-14H2,1-7H3/t18-/m1/s1.
What are the key properties of tert-butyl (4R)-2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 347.50 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 71508454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).