(4S)-4-benzyl-3-[(E,2R)-2-tert-butyl-4-phenylbut-3-enoyl]-5,5-dimethyl-1,3-oxazolidin-2-one

C26H31NO3 — CID 154719500

IUPAC(4S)-4-benzyl-3-[(E,2R)-2-tert-butyl-4-phenylbut-3-enoyl]-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESCC(C)(C)[C@@H](/C=C/c1ccccc1)C(=O)N1C(=O)OC(C)(C)[C@@H]1Cc1ccccc1
InChIInChI=1S/C26H31NO3/c1-25(2,3)21(17-16-19-12-8-6-9-13-19)23(28)27-22(26(4,5)30-24(27)29)18-20-14-10-7-11-15-20/h6-17,21-22H,18H2,1-5H3/b17-16+/t21-,22-/m0/s1
InChIKeyTVYLVLQMVMBDFT-IRAQTCESSA-N
MW405.54 g/mol
LogP5.73
Rot. Bonds5

About (4S)-4-benzyl-3-[(E,2R)-2-tert-butyl-4-phenylbut-3-enoyl]-5,5-dimethyl-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(E,2R)-2-tert-butyl-4-phenylbut-3-enoyl]-5,5-dimethyl-1,3-oxazolidin-2-one (PubChem CID 154719500) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(E,2R)-2-tert-butyl-4-phenylbut-3-enoyl]-5,5-dimethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(E,2R)-2-tert-butyl-4-phenylbut-3-enoyl]-5,5-dimethyl-1,3-oxazolidin-2-one
PubChem CID154719500
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Name(4S)-4-benzyl-3-[(E,2R)-2-tert-butyl-4-phenylbut-3-enoyl]-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESCC(C)(C)[C@@H](/C=C/c1ccccc1)C(=O)N1C(=O)OC(C)(C)[C@@H]1Cc1ccccc1
InChIInChI=1S/C26H31NO3/c1-25(2,3)21(17-16-19-12-8-6-9-13-19)23(28)27-22(26(4,5)30-24(27)29)18-20-14-10-7-11-15-20/h6-17,21-22H,18H2,1-5H3/b17-16+/t21-,22-/m0/s1
InChIKeyTVYLVLQMVMBDFT-IRAQTCESSA-N
XLogP5.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

(4S)-4-benzyl-5,5-dimethyl-3-[(2S)-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10937055
(4R)-4-benzyl-3-(2-chloroacetyl)-5,5-dimethyl-1,3-oxazolidin-2-one
CID 11594357
4-benzyl-5,5-dimethyl-3-(3-thiophen-2-ylprop-2-enoyl)-1,3-oxazolidin-2-one
CID 175084249
(4S)-4-benzyl-3-[(2S)-2-hydroxy-4-phenoxybutanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 102222881
(4S)-4-benzyl-3-tert-butyl-5,5-dimethyl-1,3-oxazolidin-2-one
CID 176760746
2-(4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)hexyl-phenylmethoxyazanium
CID 22894176
(4S)-4-benzyl-3-[(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-tris(phenylmethoxy)hexanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 102217319
(4S)-4-benzyl-3-[(2S,3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-tris(phenylmethoxy)hexanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 102217320
(R)-N-[(1R,2R)-3-[(4S)-4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-1-(6-chloro-2-pyridinyl)-2-methyl-3-oxopropyl]-2-methylpropane-2-sulfinamide
CID 134947043
(4S)-4-benzyl-5,5-dimethyl-3-[(4S,5S)-5-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-1,3-oxazolidin-2-one
CID 101225192
(4S)-4-benzyl-3-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-5,5-dimethyl-1,3-oxazolidin-2-one
CID 10019529
(4S)-4-benzyl-5,5-dimethyl-3-[(4R)-5-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-1,3-oxazolidin-2-one
CID 101271722

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(E,2R)-2-tert-butyl-4-phenylbut-3-enoyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(E,2R)-2-tert-butyl-4-phenylbut-3-enoyl]-5,5-dimethyl-1,3-oxazolidin-2-one (CID 154719500) is (4S)-4-benzyl-3-[(E,2R)-2-tert-butyl-4-phenylbut-3-enoyl]-5,5-dimethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(E,2R)-2-tert-butyl-4-phenylbut-3-enoyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(E,2R)-2-tert-butyl-4-phenylbut-3-enoyl]-5,5-dimethyl-1,3-oxazolidin-2-one is CC(C)(C)[C@@H](/C=C/c1ccccc1)C(=O)N1C(=O)OC(C)(C)[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(E,2R)-2-tert-butyl-4-phenylbut-3-enoyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The InChIKey is TVYLVLQMVMBDFT-IRAQTCESSA-N. The full InChI is InChI=1S/C26H31NO3/c1-25(2,3)21(17-16-19-12-8-6-9-13-19)23(28)27-22(26(4,5)30-24(27)29)18-20-14-10-7-11-15-20/h6-17,21-22H,18H2,1-5H3/b17-16+/t21-,22-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(E,2R)-2-tert-butyl-4-phenylbut-3-enoyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(E,2R)-2-tert-butyl-4-phenylbut-3-enoyl]-5,5-dimethyl-1,3-oxazolidin-2-one has a molecular weight of 405.54 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(E,2R)-2-tert-butyl-4-phenylbut-3-enoyl]-5,5-dimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 154719500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).