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(4S,5S)-4-methyl-5-phenyl-1,3-oxazolidin-2-one

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CHEMISTRY

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Chemistry

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Also known as: 17097-67-5, (4s,5s)-4-methyl-5-phenyloxazolidin-2-one, (4s,5s)-4-methyl-5-phenyl-1,3-oxazolidin-2-one, Schembl5544656, Dtxsid70454975, Zinc389616

Molecular Formula

C₁₀H₁₁NO₂

Molecular Weight

177.20 g/mol

InChI Key

PPIBJOQGAJBQDF-IONNQARKSA-N

CAS 17097-67-5

1 2D Structure

CAS 17097-67-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4S,5S)-4-methyl-5-phenyl-1,3-oxazolidin-2-one

2.1.2 InChI

InChI=1S/C10H11NO2/c1-7-9(13-10(12)11-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,11,12)/t7-,9+/m0/s1

2.1.3 InChI Key

PPIBJOQGAJBQDF-IONNQARKSA-N

2.1.4 Canonical SMILES

CC1C(OC(=O)N1)C2=CC=CC=C2

2.1.5 Isomeric SMILES

C[C@H]1[C@@H](OC(=O)N1)C2=CC=CC=C2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 17097-67-5

2. (4s,5s)-4-methyl-5-phenyloxazolidin-2-one

3. (4s,5s)-4-methyl-5-phenyl-1,3-oxazolidin-2-one

4. Schembl5544656

5. Dtxsid70454975

6. Zinc389616

7. Akos027447683

8. 4beta-methyl-5alpha-phenyloxazolidine-2-one

9. ((4s,5s)-4-methyl-5-phenyl-2-oxazolidinone

10. (4s,5s)-4-methyl-5-phenyl-oxazolidin-2-one

11. (4s,5s)-(+)-4-methyl-5-phenyl-2-oxazolidinone

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₁NO₂
Molecular Weight	177.20 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	177.078978594 g/mol
Monoisotopic Mass	177.078978594 g/mol
Topological Polar Surface Area	38.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	199
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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