(4S)-4-benzyl-3-tert-butyl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-5-methyl-5-phenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-4-propan-2-yl-1,3-oxazolidin-2-one

C41H63N3O6 — CID 159994208

IUPAC(4S)-4-benzyl-3-tert-butyl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-5-methyl-5-phenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)(C)N1C(=O)OC[C@@H]1Cc1ccccc1.CC(C)[C@@H]1N(C(C)(C)C)C(=O)OC1(C)c1ccccc1.CC(C)[C@H]1COC(=O)N1C(C)(C)C
InChIInChI=1S/C17H25NO2.C14H19NO2.C10H19NO2/c1-12(2)14-17(6,13-10-8-7-9-11-13)20-15(19)18(14)16(3,4)5;1-14(2,3)15-12(10-17-13(15)16)9-11-7-5-4-6-8-11;1-7(2)8-6-13-9(12)11(8)10(3,4)5/h7-12,14H,1-6H3;4-8,12H,9-10H2,1-3H3;7-8H,6H2,1-5H3/t14-,17?;12-;8-/m001/s1
InChIKeyOHIIZKANFXOFKR-NDGJYABZSA-N
MW693.97 g/mol
LogP9.29
Rot. Bonds5

About (4S)-4-benzyl-3-tert-butyl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-5-methyl-5-phenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-tert-butyl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-5-methyl-5-phenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 159994208) has the molecular formula C41H63N3O6 and a molecular weight of 693.97 g/mol. Its IUPAC name is (4S)-4-benzyl-3-tert-butyl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-5-methyl-5-phenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-tert-butyl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-5-methyl-5-phenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID159994208
Molecular FormulaC41H63N3O6
Molecular Weight693.97 g/mol
Exact Mass693.47
IUPAC Name(4S)-4-benzyl-3-tert-butyl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-5-methyl-5-phenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)(C)N1C(=O)OC[C@@H]1Cc1ccccc1.CC(C)[C@@H]1N(C(C)(C)C)C(=O)OC1(C)c1ccccc1.CC(C)[C@H]1COC(=O)N1C(C)(C)C
InChIInChI=1S/C17H25NO2.C14H19NO2.C10H19NO2/c1-12(2)14-17(6,13-10-8-7-9-11-13)20-15(19)18(14)16(3,4)5;1-14(2,3)15-12(10-17-13(15)16)9-11-7-5-4-6-8-11;1-7(2)8-6-13-9(12)11(8)10(3,4)5/h7-12,14H,1-6H3;4-8,12H,9-10H2,1-3H3;7-8H,6H2,1-5H3/t14-,17?;12-;8-/m001/s1
InChIKeyOHIIZKANFXOFKR-NDGJYABZSA-N
XLogP9.29
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.97
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-4-benzyl-3-tert-butyl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-5-methyl-5-phenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-benzyl-3-tert-butyl-5,5-dimethyl-1,3-oxazolidin-2-one
CID 176760746
(4R)-4-benzyl-3-[(2R,3R)-2-fluoro-3-hydroxy-2-methylpent-4-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2R,3R)-2-fluoro-3-hydroxy-2-methylpent-4-enoyl]-1,3-oxazolidin-2-one;(4R)-4-tert-butyl-3-[(2R,3R)-2-fluoro-3-hydroxy-2-methylpent-4-enoyl]-1,3-oxazolidin-2-one;(4S)-4-tert-butyl-3-[(2R,3R)-2-fluoro-3-hydroxy-2-methylpent-4-enoyl]-1,3-oxazolidin-2-one;(4S)-3-[(2R,3R)-2-fluoro-3-hydroxy-2-methylpent-4-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4R)-3-[(2R,3R)-2-fluoro-3-hydroxy-2-methylpent-4-enoyl]-5-methyl-5-phenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4R)-3-[(2R,3R)-2-fluoro-3-hydroxy-2-methylpent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2R,3R)-2-fluoro-3-hydroxy-2-methylpent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[(2R,3R)-2-fluoro-3-hydroxy-2-methylpent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4R)-3-[(2R,3R)-2-fluoro-3-hydroxy-2-methylpent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;methane
CID 160735960
(4S)-4-benzyl-3-tert-butylsulfanyl-1,3-oxazolidin-2-one
CID 15668312
(4R)-4-benzyl-3-methyl-1,3-oxazolidin-2-one
CID 14836208
4-benzyl-3-(1-phenylethyl)-1,3-oxazolidin-2-one
CID 68997353
(4R)-4-benzyl-3-(1-sulfanylethyl)-1,3-oxazolidin-2-one
CID 170024134
(4S)-4-benzyl-3-[(1S)-1-sulfanylethyl]-1,3-oxazolidin-2-one
CID 139924962
(4R)-4-benzyl-3-[(1R)-1-sulfanylethyl]-1,3-oxazolidin-2-one
CID 139924961
(4R)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118941522
(4R)-4-benzyl-3-[(E)-1-hydroxyprop-1-enyl]-1,3-oxazolidin-2-one
CID 100990536
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
(4S)-4-benzyl-3-propyl-1,3-oxazolidin-2-one
CID 155294169

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-tert-butyl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-5-methyl-5-phenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-tert-butyl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-5-methyl-5-phenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 159994208) is (4S)-4-benzyl-3-tert-butyl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-5-methyl-5-phenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-tert-butyl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-5-methyl-5-phenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-tert-butyl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-5-methyl-5-phenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)(C)N1C(=O)OC[C@@H]1Cc1ccccc1.CC(C)[C@@H]1N(C(C)(C)C)C(=O)OC1(C)c1ccccc1.CC(C)[C@H]1COC(=O)N1C(C)(C)C.
What is the InChIKey of (4S)-4-benzyl-3-tert-butyl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-5-methyl-5-phenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is OHIIZKANFXOFKR-NDGJYABZSA-N. The full InChI is InChI=1S/C17H25NO2.C14H19NO2.C10H19NO2/c1-12(2)14-17(6,13-10-8-7-9-11-13)20-15(19)18(14)16(3,4)5;1-14(2,3)15-12(10-17-13(15)16)9-11-7-5-4-6-8-11;1-7(2)8-6-13-9(12)11(8)10(3,4)5/h7-12,14H,1-6H3;4-8,12H,9-10H2,1-3H3;7-8H,6H2,1-5H3/t14-,17?;12-;8-/m001/s1.
What are the key properties of (4S)-4-benzyl-3-tert-butyl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-5-methyl-5-phenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-tert-butyl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-5-methyl-5-phenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 693.97 g/mol, XLogP of 9.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-tert-butyl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-5-methyl-5-phenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 159994208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).