CAS 1329171-69-8

1 2D Structure

CAS 1329171-69-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl N-[(1S)-1-(4-chloropyridin-2-yl)but-3-enyl]carbamate

2.1.2 InChI

InChI=1S/C14H19ClN2O2/c1-5-6-11(12-9-10(15)7-8-16-12)17-13(18)19-14(2,3)4/h5,7-9,11H,1,6H2,2-4H3,(H,17,18)/t11-/m0/s1

2.1.3 InChI Key

TYTXYIDIHBTPHK-NSHDSACASA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)NC(CC=C)C1=NC=CC(=C1)Cl

2.1.5 Isomeric SMILES

CC(C)(C)OC(=O)N[C@@H](CC=C)C1=NC=CC(=C1)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1329171-69-8

2. Tert-butyl N-[(1s)-1-(4-chloropyridin-2-yl)but-3-enyl]carbamate

3. Tert-butyl N-[(1s)-1-(4-chloropyridin-2-yl)but-3-en-1-yl]carbamate

4. Schembl615953

5. Tytxyidihbtphk-nshdsacasa-n

6. At38357

7. Cs-0437664

8. A1-08661

9. (s)-tert-butyl 1-(4-chloropyridin-2-yl)but-3-enylcarbamate

10. (s)-tert-butyl (1-(4-chloropyridin-2-yl)but-3-en-1-yl)carbamate

11. (s)-tert-butyl(1-(4-chloropyridin-2-yl)but-3-en-1-yl)carbamate

12. Tert-butyl (s)-(1-(4-chloropyridin-2-yl)but-3-en-1-yl)carbamate

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₉ClN₂O₂
Molecular Weight	282.76 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	51.2
Heavy Atom Count	19
Formal Charge	0
Complexity	315
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

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