(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C85H110N4O12 — CID 157131031

IUPAC(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)(C)[C@H](Cc1ccccc1)C(=O)N1C(=O)OC[C@@H]1c1ccccc1.CC(C)[C@@H]1N(C(=O)[C@@H](Cc2ccccc2)C(C)(C)C)C(=O)OC1(C)C.CC(C)[C@H]1COC(=O)N1C(=O)C(Cc1ccccc1)C(C)(C)C.C[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C23H27NO3.C22H25NO3.C21H31NO3.C19H27NO3/c1-16-20(18-13-9-6-10-14-18)27-22(26)24(16)21(25)19(23(2,3)4)15-17-11-7-5-8-12-17;1-22(2,3)18(14-16-10-6-4-7-11-16)20(24)23-19(15-26-21(23)25)17-12-8-5-9-13-17;1-14(2)17-21(6,7)25-19(24)22(17)18(23)16(20(3,4)5)13-15-11-9-8-10-12-15;1-13(2)16-12-23-18(22)20(16)17(21)15(19(3,4)5)11-14-9-7-6-8-10-14/h5-14,16,19-20H,15H2,1-4H3;4-13,18-19H,14-15H2,1-3H3;8-12,14,16-17H,13H2,1-7H3;6-10,13,15-16H,11-12H2,1-5H3/t16-,19+,20-;18-,19-;16-,17+;15?,16-/m0111/s1
InChIKeyAJBOSBJZIKUIOQ-WPBADODRSA-N
MW1379.83 g/mol
LogP18.18
Rot. Bonds16

About (4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 157131031) has the molecular formula C85H110N4O12 and a molecular weight of 1379.83 g/mol. Its IUPAC name is (4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID157131031
Molecular FormulaC85H110N4O12
Molecular Weight1379.83 g/mol
Exact Mass1378.81
IUPAC Name(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)(C)[C@H](Cc1ccccc1)C(=O)N1C(=O)OC[C@@H]1c1ccccc1.CC(C)[C@@H]1N(C(=O)[C@@H](Cc2ccccc2)C(C)(C)C)C(=O)OC1(C)C.CC(C)[C@H]1COC(=O)N1C(=O)C(Cc1ccccc1)C(C)(C)C.C[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C23H27NO3.C22H25NO3.C21H31NO3.C19H27NO3/c1-16-20(18-13-9-6-10-14-18)27-22(26)24(16)21(25)19(23(2,3)4)15-17-11-7-5-8-12-17;1-22(2,3)18(14-16-10-6-4-7-11-16)20(24)23-19(15-26-21(23)25)17-12-8-5-9-13-17;1-14(2)17-21(6,7)25-19(24)22(17)18(23)16(20(3,4)5)13-15-11-9-8-10-12-15;1-13(2)16-12-23-18(22)20(16)17(21)15(19(3,4)5)11-14-9-7-6-8-10-14/h5-14,16,19-20H,15H2,1-4H3;4-13,18-19H,14-15H2,1-3H3;8-12,14,16-17H,13H2,1-7H3;6-10,13,15-16H,11-12H2,1-5H3/t16-,19+,20-;18-,19-;16-,17+;15?,16-/m0111/s1
InChIKeyAJBOSBJZIKUIOQ-WPBADODRSA-N
XLogP18.18
TPSA186.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001379.83
LogP ≤ 518.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4S,5R)-5-(3,5-dimethylphenyl)-4-methyl-3-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-1,3-oxazolidin-2-one;(4S,5R)-5-(4-fluorophenyl)-4-methyl-3-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-1,3-oxazolidin-2-one;3-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-5-(4-methylphenyl)-1,3-oxazolidin-2-one;3-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 160234307
Methyl (E)-4-[1-(3-benzyl-2-oxooxazolidin-5-ylidene)ethyl]benzoate
CID 139048279
(1R,2R)-[3-Oxo-2-(2-oxo-oxazolidine-3-carbonyl)-1-phenyl-butyl]-carbamic acid benzyl ester
CID 139117529
Benzyl 3-(((4S,5R)-2-oxo-4,5-diphenyloxazolidin-3-yl)methyl)pentanoate
CID 168307008
[(R)-[(2R)-5-oxopyrrolidin-2-yl]-phenylmethyl] 2,2-dimethylpropanoate
CID 168333939
3-Acetyl-4-phenyl-1,3-oxazolidin-2-one;3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-one;3-methyl-4-phenyl-1,3-oxazolidin-2-one;4-methyl-5-phenyl-1,3-oxazolidin-2-one;4-phenyl-1,3-oxazolidin-2-one
CID 23168258
benzyl N-[1-[[1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-ethylcarbamate;benzyl N-[1-[[1-(cyclopentanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-ethylcarbamate;1-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]-4-methylpiperidine
CID 53652362
(2R,5R)-5-benzyl-3-methylidene-6-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-2-(2-phenylethyl)hexane-1,6-dione
CID 57257817
benzyl N-benzyl-N-[(2R,4S)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamate
CID 141758546
benzyl N-benzyl-N-[(2R)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-oxo-1-phenylpentan-2-yl]carbamate
CID 141758547
(4S)-4-benzyl-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-1,3-oxazolidin-2-one;(4S,5R)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2-methoxy-3,3-dimethylbutanoyl]-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-4-propan-2-yl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-methoxy-3,3-dimethylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-3-[(2S)-2-methoxy-3,3-dimethylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-methoxy-3,3-dimethylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-methoxy-3,3-dimethylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 157338901
(4S)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S)-4-phenyl-1,3-oxazolidin-2-one;(4S)-4,5,5-triphenyl-1,3-oxazolidin-2-one
CID 157492405

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 157131031) is (4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)(C)[C@H](Cc1ccccc1)C(=O)N1C(=O)OC[C@@H]1c1ccccc1.CC(C)[C@@H]1N(C(=O)[C@@H](Cc2ccccc2)C(C)(C)C)C(=O)OC1(C)C.CC(C)[C@H]1COC(=O)N1C(=O)C(Cc1ccccc1)C(C)(C)C.C[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](Cc1ccccc1)C(C)(C)C.
What is the InChIKey of (4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is AJBOSBJZIKUIOQ-WPBADODRSA-N. The full InChI is InChI=1S/C23H27NO3.C22H25NO3.C21H31NO3.C19H27NO3/c1-16-20(18-13-9-6-10-14-18)27-22(26)24(16)21(25)19(23(2,3)4)15-17-11-7-5-8-12-17;1-22(2,3)18(14-16-10-6-4-7-11-16)20(24)23-19(15-26-21(23)25)17-12-8-5-9-13-17;1-14(2)17-21(6,7)25-19(24)22(17)18(23)16(20(3,4)5)13-15-11-9-8-10-12-15;1-13(2)16-12-23-18(22)20(16)17(21)15(19(3,4)5)11-14-9-7-6-8-10-14/h5-14,16,19-20H,15H2,1-4H3;4-13,18-19H,14-15H2,1-3H3;8-12,14,16-17H,13H2,1-7H3;6-10,13,15-16H,11-12H2,1-5H3/t16-,19+,20-;18-,19-;16-,17+;15?,16-/m0111/s1.
What are the key properties of (4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 1379.83 g/mol, XLogP of 18.18, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2S)-2-benzyl-3,3-dimethylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 157131031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).