87579-78-0

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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Also known as: 87579-78-0, 123285-28-9, Benzhydryl 6,6-dihydropenicillic acid 1-oxide[tazobactam intermediate], Benzhydryl (2s,5r)-3,3-dimethyl-4,7-dioxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate, (2s,5r)-2beta-[(benzhydryloxy)carbonyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane4-oxide, Schembl11174186

Molecular Formula

C₂₁H₂₁NO₄S

Molecular Weight

383.5 g/mol

InChI Key

AZIUCAWYSMPKQK-HVHNRQALSA-N

1 2D Structure

87579-78-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzhydryl (2S,5R)-3,3-dimethyl-4,7-dioxo-44-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2.1.2 InChI

InChI=1S/C21H21NO4S/c1-21(2)19(22-16(23)13-17(22)27(21)25)20(24)26-18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,17-19H,13H2,1-2H3/t17-,19+,27?/m1/s1

2.1.3 InChI Key

AZIUCAWYSMPKQK-HVHNRQALSA-N

2.1.4 Canonical SMILES

CC1(C(N2C(S1=O)CC2=O)C(=O)OC(C3=CC=CC=C3)C4=CC=CC=C4)C

2.1.5 Isomeric SMILES

CC1([C@@H](N2[C@H](S1=O)CC2=O)C(=O)OC(C3=CC=CC=C3)C4=CC=CC=C4)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 87579-78-0

2. 123285-28-9

3. Benzhydryl 6,6-dihydropenicillic Acid 1-oxide[tazobactam Intermediate]

4. Benzhydryl (2s,5r)-3,3-dimethyl-4,7-dioxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

5. (2s,5r)-2beta-[(benzhydryloxy)carbonyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane4-oxide

6. Schembl11174186

7. Dtxsid50466738

8. Ex-a1376

9. Mfcd11044527

10. Akos015999672

11. Ds-17758

12. Cs-0028578

13. Benzhydryl 6,6-dihydropenicillic Acid 1-oxide

14. F20549

15. A862518

16. 76911-24-5

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₁NO₄S
Molecular Weight	383.5 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	82.9
Heavy Atom Count	27
Formal Charge	0
Complexity	604
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1