(4S,5R)-5-benzyl-3-phenyl-4-[2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]-1,3-oxazolidin-2-one

C28H38N2O3 — CID 122389632

IUPAC(4S,5R)-5-benzyl-3-phenyl-4-[2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]-1,3-oxazolidin-2-one
SMILESCC(C)(ON1C(C)(C)CCCC1(C)C)[C@@H]1[C@@H](Cc2ccccc2)OC(=O)N1c1ccccc1
InChIInChI=1S/C28H38N2O3/c1-26(2)18-13-19-27(3,4)30(26)33-28(5,6)24-23(20-21-14-9-7-10-15-21)32-25(31)29(24)22-16-11-8-12-17-22/h7-12,14-17,23-24H,13,18-20H2,1-6H3/t23-,24+/m1/s1
InChIKeyDPVZVYYUWCMWLK-RPWUZVMVSA-N
MW450.62 g/mol
LogP6.38
Rot. Bonds6

About (4S,5R)-5-benzyl-3-phenyl-4-[2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]-1,3-oxazolidin-2-one

(4S,5R)-5-benzyl-3-phenyl-4-[2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]-1,3-oxazolidin-2-one (PubChem CID 122389632) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is (4S,5R)-5-benzyl-3-phenyl-4-[2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-benzyl-3-phenyl-4-[2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]-1,3-oxazolidin-2-one
PubChem CID122389632
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC Name(4S,5R)-5-benzyl-3-phenyl-4-[2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]-1,3-oxazolidin-2-one
SMILESCC(C)(ON1C(C)(C)CCCC1(C)C)[C@@H]1[C@@H](Cc2ccccc2)OC(=O)N1c1ccccc1
InChIInChI=1S/C28H38N2O3/c1-26(2)18-13-19-27(3,4)30(26)33-28(5,6)24-23(20-21-14-9-7-10-15-21)32-25(31)29(24)22-16-11-8-12-17-22/h7-12,14-17,23-24H,13,18-20H2,1-6H3/t23-,24+/m1/s1
InChIKeyDPVZVYYUWCMWLK-RPWUZVMVSA-N
XLogP6.38
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-benzyl-3-phenyl-4-[2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-benzyl-3-phenyl-4-[2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]-1,3-oxazolidin-2-one (CID 122389632) is (4S,5R)-5-benzyl-3-phenyl-4-[2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-benzyl-3-phenyl-4-[2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-benzyl-3-phenyl-4-[2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]-1,3-oxazolidin-2-one is CC(C)(ON1C(C)(C)CCCC1(C)C)[C@@H]1[C@@H](Cc2ccccc2)OC(=O)N1c1ccccc1.
What is the InChIKey of (4S,5R)-5-benzyl-3-phenyl-4-[2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]-1,3-oxazolidin-2-one?
The InChIKey is DPVZVYYUWCMWLK-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-26(2)18-13-19-27(3,4)30(26)33-28(5,6)24-23(20-21-14-9-7-10-15-21)32-25(31)29(24)22-16-11-8-12-17-22/h7-12,14-17,23-24H,13,18-20H2,1-6H3/t23-,24+/m1/s1.
What are the key properties of (4S,5R)-5-benzyl-3-phenyl-4-[2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]-1,3-oxazolidin-2-one?
(4S,5R)-5-benzyl-3-phenyl-4-[2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]-1,3-oxazolidin-2-one has a molecular weight of 450.62 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-benzyl-3-phenyl-4-[2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 122389632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).