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146337-41-9 | 1H-Azepine-1-carboxylic acid, 2-formylhexahydro-, 1,1-dimethylethyl ester
CAS No: 146337-41-9 Catalog No: AG001DWM MDL No:MFCD07776597
Product Description
Catalog Number:
AG001DWM
Chemical Name:
1H-Azepine-1-carboxylic acid, 2-formylhexahydro-, 1,1-dimethylethyl ester
CAS Number:
146337-41-9
Molecular Formula:
C12H21NO3
Molecular Weight:
227.3000
MDL Number:
MFCD07776597
IUPAC Name:
tert-butyl 2-formylazepane-1-carboxylate
InChI:
InChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-8-6-4-5-7-10(13)9-14/h9-10H,4-8H2,1-3H3
InChI Key:
YYVXGCZFWGOISI-UHFFFAOYSA-N
SMILES:
O=CC1CCCCCN1C(=O)OC(C)(C)C
Properties
Complexity:
258
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
227.152g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
227.304g/mol
Monoisotopic Mass:
227.152g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
46.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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