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1437235-48-7 | Carbamic acid, N-(1-benzoyl-4-pentyn-1-yl)-, 1,1-dimethylethyl ester
CAS No: 1437235-48-7 Catalog No: AG001I9P MDL No:
Product Description
Catalog Number:
AG001I9P
Chemical Name:
Carbamic acid, N-(1-benzoyl-4-pentyn-1-yl)-, 1,1-dimethylethyl ester
CAS Number:
1437235-48-7
Molecular Formula:
C17H21NO3
Molecular Weight:
287.3535
IUPAC Name:
tert-butyl N-(1-oxo-1-phenylhex-5-yn-2-yl)carbamate
InChI:
InChI=1S/C17H21NO3/c1-5-6-12-14(18-16(20)21-17(2,3)4)15(19)13-10-8-7-9-11-13/h1,7-11,14H,6,12H2,2-4H3,(H,18,20)
InChI Key:
YGQXSSDTHMMMPH-UHFFFAOYSA-N
SMILES:
C#CCCC(C(=O)c1ccccc1)NC(=O)OC(C)(C)C
Properties
Complexity:
408
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
287.152g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
287.359g/mol
Monoisotopic Mass:
287.152g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
55.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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