3-(2,2-dimethylpropyl)-5-phenyl-1,3-oxazolidine-2,4-dione;(4R)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one

C42H55N3O7 — CID 159400252

IUPAC3-(2,2-dimethylpropyl)-5-phenyl-1,3-oxazolidine-2,4-dione;(4R)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one
SMILESCC(C)(C)CN1C(=O)OC(c2ccccc2)C1=O.CC(C)(C)CN1C(=O)OC[C@@H]1c1ccccc1.CC(C)(C)CN1C(=O)OC[C@H]1c1ccccc1
InChIInChI=1S/C14H17NO3.2C14H19NO2/c1-14(2,3)9-15-12(16)11(18-13(15)17)10-7-5-4-6-8-10;2*1-14(2,3)10-15-12(9-17-13(15)16)11-7-5-4-6-8-11/h4-8,11H,9H2,1-3H3;2*4-8,12H,9-10H2,1-3H3/t;2*12-/m.10/s1
InChIKeyLNGCNELFBIOSQG-YZESYAABSA-N
MW713.92 g/mol
LogP9.20
Rot. Bonds6

About 3-(2,2-dimethylpropyl)-5-phenyl-1,3-oxazolidine-2,4-dione;(4R)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one

3-(2,2-dimethylpropyl)-5-phenyl-1,3-oxazolidine-2,4-dione;(4R)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 159400252) has the molecular formula C42H55N3O7 and a molecular weight of 713.92 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-5-phenyl-1,3-oxazolidine-2,4-dione;(4R)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-5-phenyl-1,3-oxazolidine-2,4-dione;(4R)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one
PubChem CID159400252
Molecular FormulaC42H55N3O7
Molecular Weight713.92 g/mol
Exact Mass713.40
IUPAC Name3-(2,2-dimethylpropyl)-5-phenyl-1,3-oxazolidine-2,4-dione;(4R)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one
SMILESCC(C)(C)CN1C(=O)OC(c2ccccc2)C1=O.CC(C)(C)CN1C(=O)OC[C@@H]1c1ccccc1.CC(C)(C)CN1C(=O)OC[C@H]1c1ccccc1
InChIInChI=1S/C14H17NO3.2C14H19NO2/c1-14(2,3)9-15-12(16)11(18-13(15)17)10-7-5-4-6-8-10;2*1-14(2,3)10-15-12(9-17-13(15)16)11-7-5-4-6-8-11/h4-8,11H,9H2,1-3H3;2*4-8,12H,9-10H2,1-3H3/t;2*12-/m.10/s1
InChIKeyLNGCNELFBIOSQG-YZESYAABSA-N
XLogP9.20
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.92
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(2,2-dimethylpropyl)-5-phenyl-1,3-oxazolidine-2,4-dione;(4R)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

3-Benzyl-5-phenyl-oxazolidine-2,4-dione
CID 272805
(4R)-5,5-dimethyl-4-phenyl-3-[(2S)-2-phenylmethoxypropanoyl]-1,3-oxazolidin-2-one
CID 12028153
benzyl [(1R)-2-oxo-2-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-1-phenylethyl] carbonate
CID 13662516
benzyl [(1S)-2-oxo-2-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-1-phenylethyl] carbonate
CID 13662517
(4S)-3-[(2S)-2-(methoxymethoxy)-2-phenylacetyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15893991
3-Benzoyl-4,5-diphenyl-1,3-oxazolidin-2-one
CID 85250038
(5R)-3-benzyl-5-phenyl-1,3-oxazolidine-2,4-dione
CID 92247397
3-[(2R)-2-phenyl-2-phenylmethoxyacetyl]-1,3-oxazolidin-2-one
CID 134851726
(R,R/S,S)-9-Benzyl-3-methyl-7-phenyl-1,6-dioxa-3,9-diazaspiro[4.4]nonane-2,8-dione
CID 139053020
(5R)-3-[(4-chlorophenyl)methyl]-5-phenyl-1,3-oxazolidine-2,4-dione;(5S)-3-[(4-chlorophenyl)methyl]-5-phenyl-1,3-oxazolidine-2,4-dione
CID 139186084
9-Benzyl-3-methyl-7-phenyl-1,6-dioxa-3,9-diazaspiro[4.4]nonane-2,8-dione
CID 162403263
9-Benzyl-3-methyl-7-phenyl-4-propan-2-yl-1,6-dioxa-3,9-diazaspiro[4.4]nonane-2,8-dione
CID 162403264

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-5-phenyl-1,3-oxazolidine-2,4-dione;(4R)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-(2,2-dimethylpropyl)-5-phenyl-1,3-oxazolidine-2,4-dione;(4R)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one (CID 159400252) is 3-(2,2-dimethylpropyl)-5-phenyl-1,3-oxazolidine-2,4-dione;(4R)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-5-phenyl-1,3-oxazolidine-2,4-dione;(4R)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-(2,2-dimethylpropyl)-5-phenyl-1,3-oxazolidine-2,4-dione;(4R)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one is CC(C)(C)CN1C(=O)OC(c2ccccc2)C1=O.CC(C)(C)CN1C(=O)OC[C@@H]1c1ccccc1.CC(C)(C)CN1C(=O)OC[C@H]1c1ccccc1.
What is the InChIKey of 3-(2,2-dimethylpropyl)-5-phenyl-1,3-oxazolidine-2,4-dione;(4R)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is LNGCNELFBIOSQG-YZESYAABSA-N. The full InChI is InChI=1S/C14H17NO3.2C14H19NO2/c1-14(2,3)9-15-12(16)11(18-13(15)17)10-7-5-4-6-8-10;2*1-14(2,3)10-15-12(9-17-13(15)16)11-7-5-4-6-8-11/h4-8,11H,9H2,1-3H3;2*4-8,12H,9-10H2,1-3H3/t;2*12-/m.10/s1.
What are the key properties of 3-(2,2-dimethylpropyl)-5-phenyl-1,3-oxazolidine-2,4-dione;(4R)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one?
3-(2,2-dimethylpropyl)-5-phenyl-1,3-oxazolidine-2,4-dione;(4R)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 713.92 g/mol, XLogP of 9.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-5-phenyl-1,3-oxazolidine-2,4-dione;(4R)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 159400252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).