1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl N-[(7S)-5-benzyl-5-azaspiro[2.4]heptan-7-yl]carbamate

2.1.2 InChI

InChI=1S/C18H26N2O2/c1-17(2,3)22-16(21)19-15-12-20(13-18(15)9-10-18)11-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,19,21)/t15-/m1/s1

2.1.3 InChI Key

UCBLMUMETZZNIZ-OAHLLOKOSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)NC1CN(CC12CC2)CC3=CC=CC=C3

2.1.5 Isomeric SMILES

CC(C)(C)OC(=O)N[C@@H]1CN(CC12CC2)CC3=CC=CC=C3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 144282-37-1

2. Carbamic Acid, [(7s)-5-(phenylmethyl)-5-azaspiro[2.4]hept-7-yl]-, 1,1-dimethylethyl Ester

3. Tert-butyl N-[(7s)-5-benzyl-5-azaspiro[2.4]heptan-7-yl]carbamate

4. (s)-tert-butyl(5-benzyl-5-azaspiro[2.4]heptan-7-yl)carbamate

5. Carbamicacid,n-[(7s)-5-(phenylmethyl)-5-azaspiro[2.4]hept-7-yl]-,1,1-dimethylethylester

6. Schembl9245843

7. Amsp00021

8. Dtxsid30443860

9. Bcp12388

10. Mfcd17214772

11. Zinc34401723

12. Akos005762855

13. Akos015899931

14. Am85587

15. Ds-3734

16. Ac-27606

17. Cs-0042464

18. Y10155

19. A852300

20. J-502528

21. Tert-butyl (s)-(5-benzyl-5-azaspiro[2.4]heptan-7-yl)carbamate

22. Carbamic Acid, N-[(7s)-5-(phenylmethyl)-5-azaspiro[2.4]hept-7-yl]-, 1,1-dimethylethyl Ester

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₆N₂O₂
Molecular Weight	302.4 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	302.199428076 g/mol
Monoisotopic Mass	302.199428076 g/mol
Topological Polar Surface Area	41.6 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	406
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 144282-37-1

CAS 144282-37-1

CHEMISTRY

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