CAS 853269-57-5

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamate

2.1.2 InChI

InChI=1S/C15H24N2O5S/c1-6-10-9-15(10,16-12(19)22-13(2,3)4)11(18)17-23(20,21)14(5)7-8-14/h6,10H,1,7-9H2,2-5H3,(H,16,19)(H,17,18)/t10-,15-/m1/s1

2.1.3 InChI Key

GUDBJYOHDUEFPZ-MEBBXXQBSA-N

2.1.4 Canonical SMILES

CC1(CC1)S(=O)(=O)NC(=O)C2(CC2C=C)NC(=O)OC(C)(C)C

2.1.5 Isomeric SMILES

CC1(CC1)S(=O)(=O)NC(=O)[C@]2(C[C@H]2C=C)NC(=O)OC(C)(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 853269-57-5

2. Schembl1537637

3. Dtxsid00718012

4. Zinc71974124

5. Tert-butyl (1r,2s)-1-(1-methylcyclopropylsulfonyl-carbamoyl)-2-vinylcyclopropylcarbamate

6. Tert-butyl ((1r,2s)-1-(((1-methylcyclopropyl)sulfonyl)carbamoyl)-2-vinylcyclopropyl)carbamate

7. Tert-butyl {(1r,2s)-2-ethenyl-1-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]cyclopropyl}carbamate

8. Tert-butyl N-[(1r,2s)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamate

9. Tert-butyl((1r,2s)-1-(((1-methylcyclopropyl)sulfonyl)carbamoyl)-2-vinylcyclopropyl)carbamate

2.3 Create Date

2012-02-23

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₄N₂O₅S
Molecular Weight	344.4 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	344.14059304 g/mol
Monoisotopic Mass	344.14059304 g/mol
Topological Polar Surface Area	110 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	640
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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