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CAS 891831-19-9

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Also known as: 891831-19-9, Schembl17992587, Tert-butyl (1s,5s,6r)-5-{[(tert-butoxy)carbonyl]amino}-3-cyano-7-azabicyclo[4.1.0]hept-2-ene-7-carboxylate

Molecular Formula

C₁₇H₂₅N₃O₄

Molecular Weight

335.4 g/mol

InChI Key

JETORJZGOBTRHM-DJDVAELESA-N

1 2D Structure

CAS 891831-19-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl (1S,5S,6R)-3-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[4.1.0]hept-2-ene-7-carboxylate

2.1.2 InChI

InChI=1S/C17H25N3O4/c1-16(2,3)23-14(21)19-11-7-10(9-18)8-12-13(11)20(12)15(22)24-17(4,5)6/h8,11-13H,7H2,1-6H3,(H,19,21)/t11-,12-,13+,20?/m0/s1

2.1.3 InChI Key

JETORJZGOBTRHM-DJDVAELESA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 891831-19-9

2. Schembl17992587

3. Tert-butyl (1s,5s,6r)-5-{[(tert-butoxy)carbonyl]amino}-3-cyano-7-azabicyclo[4.1.0]hept-2-ene-7-carboxylate

2.3 Create Date

2016-12-08

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₅N₃O₄
Molecular Weight	335.4 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	91.4
Heavy Atom Count	24
Formal Charge	0
Complexity	618
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1