[(1R,2S)-2-benzyl-4,4-dimethylcyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate

C22H33NO3 — CID 15339662

IUPAC[(1R,2S)-2-benzyl-4,4-dimethylcyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)C[C@@H](Cc2ccccc2)[C@H](OC(=O)N2C(C)(C)COC2(C)C)C1
InChIInChI=1S/C22H33NO3/c1-20(2)13-17(12-16-10-8-7-9-11-16)18(14-20)26-19(24)23-21(3,4)15-25-22(23,5)6/h7-11,17-18H,12-15H2,1-6H3/t17-,18-/m1/s1
InChIKeyRYQYJSGETOSELI-QZTJIDSGSA-N
MW359.51 g/mol
LogP5.02
Rot. Bonds3

About [(1R,2S)-2-benzyl-4,4-dimethylcyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate

[(1R,2S)-2-benzyl-4,4-dimethylcyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 15339662) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is [(1R,2S)-2-benzyl-4,4-dimethylcyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name[(1R,2S)-2-benzyl-4,4-dimethylcyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
PubChem CID15339662
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name[(1R,2S)-2-benzyl-4,4-dimethylcyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)C[C@@H](Cc2ccccc2)[C@H](OC(=O)N2C(C)(C)COC2(C)C)C1
InChIInChI=1S/C22H33NO3/c1-20(2)13-17(12-16-10-8-7-9-11-16)18(14-20)26-19(24)23-21(3,4)15-25-22(23,5)6/h7-11,17-18H,12-15H2,1-6H3/t17-,18-/m1/s1
InChIKeyRYQYJSGETOSELI-QZTJIDSGSA-N
XLogP5.02
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-benzyl-4,4-dimethylcyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of [(1R,2S)-2-benzyl-4,4-dimethylcyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (CID 15339662) is [(1R,2S)-2-benzyl-4,4-dimethylcyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for [(1R,2S)-2-benzyl-4,4-dimethylcyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for [(1R,2S)-2-benzyl-4,4-dimethylcyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is CC1(C)C[C@@H](Cc2ccccc2)[C@H](OC(=O)N2C(C)(C)COC2(C)C)C1.
What is the InChIKey of [(1R,2S)-2-benzyl-4,4-dimethylcyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is RYQYJSGETOSELI-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H33NO3/c1-20(2)13-17(12-16-10-8-7-9-11-16)18(14-20)26-19(24)23-21(3,4)15-25-22(23,5)6/h7-11,17-18H,12-15H2,1-6H3/t17-,18-/m1/s1.
What are the key properties of [(1R,2S)-2-benzyl-4,4-dimethylcyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
[(1R,2S)-2-benzyl-4,4-dimethylcyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 359.51 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-benzyl-4,4-dimethylcyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 15339662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).