tert-butyl 2-(4-amino-2-cyanophenoxy)acetate;tert-butyl 2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate;tert-butyl 2-(2-cyano-4-nitrophenoxy)acetate;tert-butyl 2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetate;2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetic acid

C87H92N10O23 — CID 159799350

IUPACtert-butyl 2-(4-amino-2-cyanophenoxy)acetate;tert-butyl 2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate;tert-butyl 2-(2-cyano-4-nitrophenoxy)acetate;tert-butyl 2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetate;2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetic acid
SMILESCC(C)(C)OC(=O)COc1ccc(N)cc1C#N.CC(C)(C)OC(=O)COc1ccc(NC(=O)OCc2ccccc2)cc1C#N.CC(C)(C)OC(=O)COc1ccc([N+](=O)[O-])cc1C#N.CN(C(=O)OCc1ccccc1)c1ccc(OCC(=O)O)c(C#N)c1.CN(C(=O)OCc1ccccc1)c1ccc(OCC(=O)OC(C)(C)C)c(C#N)c1
InChIInChI=1S/C22H24N2O5.C21H22N2O5.C18H16N2O5.C13H14N2O5.C13H16N2O3/c1-22(2,3)29-20(25)15-27-19-11-10-18(12-17(19)13-23)24(4)21(26)28-14-16-8-6-5-7-9-16;1-21(2,3)28-19(24)14-26-18-10-9-17(11-16(18)12-22)23-20(25)27-13-15-7-5-4-6-8-15;1-20(18(23)25-11-13-5-3-2-4-6-13)15-7-8-16(14(9-15)10-19)24-12-17(21)22;1-13(2,3)20-12(16)8-19-11-5-4-10(15(17)18)6-9(11)7-14;1-13(2,3)18-12(16)8-17-11-5-4-10(15)6-9(11)7-14/h5-12H,14-15H2,1-4H3;4-11H,13-14H2,1-3H3,(H,23,25);2-9H,11-12H2,1H3,(H,21,22);4-6H,8H2,1-3H3;4-6H,8,15H2,1-3H3
InChIKeyNJOWMSVZUAXZKQ-UHFFFAOYSA-N
MW1645.74 g/mol
LogP14.92
Rot. Bonds25

About tert-butyl 2-(4-amino-2-cyanophenoxy)acetate;tert-butyl 2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate;tert-butyl 2-(2-cyano-4-nitrophenoxy)acetate;tert-butyl 2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetate;2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetic acid

tert-butyl 2-(4-amino-2-cyanophenoxy)acetate;tert-butyl 2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate;tert-butyl 2-(2-cyano-4-nitrophenoxy)acetate;tert-butyl 2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetate;2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetic acid (PubChem CID 159799350) has the molecular formula C87H92N10O23 and a molecular weight of 1645.74 g/mol. Its IUPAC name is tert-butyl 2-(4-amino-2-cyanophenoxy)acetate;tert-butyl 2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate;tert-butyl 2-(2-cyano-4-nitrophenoxy)acetate;tert-butyl 2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetate;2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetic acid.

Molecular Properties

Compound Nametert-butyl 2-(4-amino-2-cyanophenoxy)acetate;tert-butyl 2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate;tert-butyl 2-(2-cyano-4-nitrophenoxy)acetate;tert-butyl 2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetate;2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetic acid
PubChem CID159799350
Molecular FormulaC87H92N10O23
Molecular Weight1645.74 g/mol
Exact Mass1644.63
IUPAC Nametert-butyl 2-(4-amino-2-cyanophenoxy)acetate;tert-butyl 2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate;tert-butyl 2-(2-cyano-4-nitrophenoxy)acetate;tert-butyl 2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetate;2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetic acid
SMILESCC(C)(C)OC(=O)COc1ccc(N)cc1C#N.CC(C)(C)OC(=O)COc1ccc(NC(=O)OCc2ccccc2)cc1C#N.CC(C)(C)OC(=O)COc1ccc([N+](=O)[O-])cc1C#N.CN(C(=O)OCc1ccccc1)c1ccc(OCC(=O)O)c(C#N)c1.CN(C(=O)OCc1ccccc1)c1ccc(OCC(=O)OC(C)(C)C)c(C#N)c1
InChIInChI=1S/C22H24N2O5.C21H22N2O5.C18H16N2O5.C13H14N2O5.C13H16N2O3/c1-22(2,3)29-20(25)15-27-19-11-10-18(12-17(19)13-23)24(4)21(26)28-14-16-8-6-5-7-9-16;1-21(2,3)28-19(24)14-26-18-10-9-17(11-16(18)12-22)23-20(25)27-13-15-7-5-4-6-8-15;1-20(18(23)25-11-13-5-3-2-4-6-13)15-7-8-16(14(9-15)10-19)24-12-17(21)22;1-13(2,3)20-12(16)8-19-11-5-4-10(15(17)18)6-9(11)7-14;1-13(2,3)18-12(16)8-17-11-5-4-10(15)6-9(11)7-14/h5-12H,14-15H2,1-4H3;4-11H,13-14H2,1-3H3,(H,23,25);2-9H,11-12H2,1H3,(H,21,22);4-6H,8H2,1-3H3;4-6H,8,15H2,1-3H3
InChIKeyNJOWMSVZUAXZKQ-UHFFFAOYSA-N
XLogP14.92
TPSA474.17 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds25
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001645.74
LogP ≤ 514.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-(4-amino-2-cyanophenoxy)acetate;tert-butyl 2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate;tert-butyl 2-(2-cyano-4-nitrophenoxy)acetate;tert-butyl 2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetate;2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetic acid with MolForge

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Related Compounds

2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetic acid
CID 23062611
tert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate
CID 89143806
benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526
[2-cyano-4-(phenylmethoxycarbonylamino)phenyl] acetate
CID 69003019
benzyl N-[3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515356
benzyl N-(4-cyano-3-fluorophenyl)carbamate
CID 131116637
tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate
CID 58858118
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
2-(4-amino-2-cyanophenoxy)acetate
CID 23062559
benzyl N-[3-(methylamino)phenyl]carbamate;benzyl N-[3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 160548056
tert-butyl 4-(2-cyano-5-nitrophenoxy)butanoate
CID 54364895
benzyl N-(4-nitroanilino)carbamate
CID 101274161

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-amino-2-cyanophenoxy)acetate;tert-butyl 2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate;tert-butyl 2-(2-cyano-4-nitrophenoxy)acetate;tert-butyl 2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetate;2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetic acid?
The IUPAC name of tert-butyl 2-(4-amino-2-cyanophenoxy)acetate;tert-butyl 2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate;tert-butyl 2-(2-cyano-4-nitrophenoxy)acetate;tert-butyl 2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetate;2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetic acid (CID 159799350) is tert-butyl 2-(4-amino-2-cyanophenoxy)acetate;tert-butyl 2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate;tert-butyl 2-(2-cyano-4-nitrophenoxy)acetate;tert-butyl 2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetate;2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetic acid.
What is the SMILES notation for tert-butyl 2-(4-amino-2-cyanophenoxy)acetate;tert-butyl 2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate;tert-butyl 2-(2-cyano-4-nitrophenoxy)acetate;tert-butyl 2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetate;2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetic acid?
The canonical SMILES for tert-butyl 2-(4-amino-2-cyanophenoxy)acetate;tert-butyl 2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate;tert-butyl 2-(2-cyano-4-nitrophenoxy)acetate;tert-butyl 2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetate;2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetic acid is CC(C)(C)OC(=O)COc1ccc(N)cc1C#N.CC(C)(C)OC(=O)COc1ccc(NC(=O)OCc2ccccc2)cc1C#N.CC(C)(C)OC(=O)COc1ccc([N+](=O)[O-])cc1C#N.CN(C(=O)OCc1ccccc1)c1ccc(OCC(=O)O)c(C#N)c1.CN(C(=O)OCc1ccccc1)c1ccc(OCC(=O)OC(C)(C)C)c(C#N)c1.
What is the InChIKey of tert-butyl 2-(4-amino-2-cyanophenoxy)acetate;tert-butyl 2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate;tert-butyl 2-(2-cyano-4-nitrophenoxy)acetate;tert-butyl 2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetate;2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetic acid?
The InChIKey is NJOWMSVZUAXZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5.C21H22N2O5.C18H16N2O5.C13H14N2O5.C13H16N2O3/c1-22(2,3)29-20(25)15-27-19-11-10-18(12-17(19)13-23)24(4)21(26)28-14-16-8-6-5-7-9-16;1-21(2,3)28-19(24)14-26-18-10-9-17(11-16(18)12-22)23-20(25)27-13-15-7-5-4-6-8-15;1-20(18(23)25-11-13-5-3-2-4-6-13)15-7-8-16(14(9-15)10-19)24-12-17(21)22;1-13(2,3)20-12(16)8-19-11-5-4-10(15(17)18)6-9(11)7-14;1-13(2,3)18-12(16)8-17-11-5-4-10(15)6-9(11)7-14/h5-12H,14-15H2,1-4H3;4-11H,13-14H2,1-3H3,(H,23,25);2-9H,11-12H2,1H3,(H,21,22);4-6H,8H2,1-3H3;4-6H,8,15H2,1-3H3.
What are the key properties of tert-butyl 2-(4-amino-2-cyanophenoxy)acetate;tert-butyl 2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate;tert-butyl 2-(2-cyano-4-nitrophenoxy)acetate;tert-butyl 2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetate;2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetic acid?
tert-butyl 2-(4-amino-2-cyanophenoxy)acetate;tert-butyl 2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate;tert-butyl 2-(2-cyano-4-nitrophenoxy)acetate;tert-butyl 2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetate;2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetic acid has a molecular weight of 1645.74 g/mol, XLogP of 14.92, 25 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-amino-2-cyanophenoxy)acetate;tert-butyl 2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate;tert-butyl 2-(2-cyano-4-nitrophenoxy)acetate;tert-butyl 2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetate;2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetic acid is sourced from PubChem (CID 159799350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).