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129378-20-7 | 1H-Pyrrole-3-carboxylic acid, 5-amino-4-cyano-1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-methyl-, ethyl ester
CAS No: 129378-20-7 Catalog No: AG000Z3I MDL No:MFCD09040433
Product Description
Catalog Number:
AG000Z3I
Chemical Name:
1H-Pyrrole-3-carboxylic acid, 5-amino-4-cyano-1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-methyl-, ethyl ester
CAS Number:
129378-20-7
Molecular Formula:
C14H20N4O4
Molecular Weight:
308.3330
MDL Number:
MFCD09040433
IUPAC Name:
ethyl 5-amino-4-cyano-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-3-carboxylate
InChI:
InChI=1S/C14H20N4O4/c1-6-21-12(19)10-8(2)18(11(16)9(10)7-15)17-13(20)22-14(3,4)5/h6,16H2,1-5H3,(H,17,20)
InChI Key:
LDAWRCSTMZJBMQ-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1c(C#N)c(n(c1C)NC(=O)OC(C)(C)C)N
Properties
Complexity:
479
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
308.148g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
308.338g/mol
Monoisotopic Mass:
308.148g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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