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Home > Nitro Compounds > 1417794-22-9
1417794-22-9 | Carbamic acid, N-[1-(3-methoxy-4-nitrophenyl)-3-pyrrolidinyl]-, 1,1-dimethylethyl ester
CAS No: 1417794-22-9 Catalog No: AG001H5D MDL No:MFCD22631718
Product Description
Catalog Number:
AG001H5D
Chemical Name:
Carbamic acid, N-[1-(3-methoxy-4-nitrophenyl)-3-pyrrolidinyl]-, 1,1-dimethylethyl ester
CAS Number:
1417794-22-9
Molecular Formula:
C16H23N3O5
Molecular Weight:
337.3709
MDL Number:
MFCD22631718
IUPAC Name:
tert-butyl N-[1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-yl]carbamate
InChI:
InChI=1S/C16H23N3O5/c1-16(2,3)24-15(20)17-11-7-8-18(10-11)12-5-6-13(19(21)22)14(9-12)23-4/h5-6,9,11H,7-8,10H2,1-4H3,(H,17,20)
InChI Key:
JJQKPDJESNHVOK-UHFFFAOYSA-N
SMILES:
COc1cc(ccc1[N+](=O)[O-])N1CCC(C1)NC(=O)OC(C)(C)C
Properties
Complexity:
460
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
337.164g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
337.376g/mol
Monoisotopic Mass:
337.164g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
96.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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