70698662
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255
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3.732
4.5981
10.5654
10.0302
8.0622
5.4641
7.5622
2.866
7.1962
8.0622
2
2.366
3.366
6.3301
7.1962
8.9282
8.8712
4.5981
8.0622
8.9282
7.2532
8.5622
9.8222
11.5165
12.2596
2.31
1.4631
1.69
1.8291
2.056
2.903
3.903
3.676
2.8291
6.7287
5.9316
5.4641
6.6592
9.4651
8.0622
6.6635
9.4651
8.9266
11.2254
12.005
12.6745
12.7203
11.8447
-0.7694
0.7306
1.6785
0.0312
0.7306
-0.7694
2.2694
-0.2694
-0.7694
-0.2694
0.2306
-1.1354
0.5966
-0.2694
-1.7694
-0.7694
1.3184
-0.2694
-2.2694
-1.7694
1.3184
2.2694
1.0094
1.3695
2.0386
0.7675
0.5406
-0.3064
-0.8254
-1.6724
-1.4454
0.2866
1.1335
0.9066
0.2055
0.2055
-1.3894
-2.0794
-0.4594
-2.8894
1.1268
-2.0794
2.771
0.822
0.9878
1.5778
2.4534
2.4993
8
8
8
8
8
8
8
8
8
8
8
5
5
7
7
9
9
10
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22
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
464
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B380000000000000000000000000000016000000030000000000000000001C000001E00100000000C4CE19E063FD897CC1400A80334F77C0482802D3712A009D881B87CC98A6C6AC0F9B99F20886A8602D8E8E71080000E00000000000200000000000000040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
ethyl 3-[2-[(tert-butoxycarbonylamino)methyl]phenyl]imidazole-4-carboxylate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[2-[[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]methyl]phenyl]-4-imidazolecarboxylic acid ethyl ester
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
ethyl 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imidazole-4-carboxylate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
ethyl 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imidazole-4-carboxylate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[2-[(tert-butoxycarbonylamino)methyl]phenyl]imidazole-4-carboxylic acid ethyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C18H23N3O4/c1-5-24-16(22)15-11-19-12-21(15)14-9-7-6-8-13(14)10-20-17(23)25-18(2,3)4/h6-9,11-12H,5,10H2,1-4H3,(H,20,23)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
OCYKIULCUAQAJE-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
345.168856
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C18H23N3O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
345.39292
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCOC(=O)C1=CN=CN1C2=CC=CC=C2CNC(=O)OC(C)(C)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCOC(=O)C1=CN=CN1C2=CC=CC=C2CNC(=O)OC(C)(C)C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
82.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
345.168856
25
0
0
0
0
0
0
0
1
2