tert-butyl 4-aminooxypiperidine-1-carboxylate;ethyl 2-(2-methyl-1,3-thiazol-4-yl)-2-oxoacetate;(2Z)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxyimino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid

C35H54N6O11S2 — CID 172928160

IUPACtert-butyl 4-aminooxypiperidine-1-carboxylate;ethyl 2-(2-methyl-1,3-thiazol-4-yl)-2-oxoacetate;(2Z)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxyimino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid
SMILESCC(C)(C)OC(=O)N1CCC(ON)CC1.CCOC(=O)C(=O)c1csc(C)n1.Cc1nc(/C(=N/OCC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)O)cs1
InChIInChI=1S/C17H25N3O5S.C10H20N2O3.C8H9NO3S/c1-11-18-13(10-26-11)14(15(21)22)19-24-9-12-5-7-20(8-6-12)16(23)25-17(2,3)4;1-10(2,3)14-9(13)12-6-4-8(15-11)5-7-12;1-3-12-8(11)7(10)6-4-13-5(2)9-6/h10,12H,5-9H2,1-4H3,(H,21,22);8H,4-7,11H2,1-3H3;4H,3H2,1-2H3/b19-14-;;
InChIKeyIWGJWODCNDIFEE-MHZTUVSFSA-N
MW798.98 g/mol
LogP5.38
Rot. Bonds9

About tert-butyl 4-aminooxypiperidine-1-carboxylate;ethyl 2-(2-methyl-1,3-thiazol-4-yl)-2-oxoacetate;(2Z)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxyimino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid

tert-butyl 4-aminooxypiperidine-1-carboxylate;ethyl 2-(2-methyl-1,3-thiazol-4-yl)-2-oxoacetate;(2Z)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxyimino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid (PubChem CID 172928160) has the molecular formula C35H54N6O11S2 and a molecular weight of 798.98 g/mol. Its IUPAC name is tert-butyl 4-aminooxypiperidine-1-carboxylate;ethyl 2-(2-methyl-1,3-thiazol-4-yl)-2-oxoacetate;(2Z)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxyimino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid.

Molecular Properties

Compound Nametert-butyl 4-aminooxypiperidine-1-carboxylate;ethyl 2-(2-methyl-1,3-thiazol-4-yl)-2-oxoacetate;(2Z)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxyimino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid
PubChem CID172928160
Molecular FormulaC35H54N6O11S2
Molecular Weight798.98 g/mol
Exact Mass798.33
IUPAC Nametert-butyl 4-aminooxypiperidine-1-carboxylate;ethyl 2-(2-methyl-1,3-thiazol-4-yl)-2-oxoacetate;(2Z)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxyimino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid
SMILESCC(C)(C)OC(=O)N1CCC(ON)CC1.CCOC(=O)C(=O)c1csc(C)n1.Cc1nc(/C(=N/OCC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)O)cs1
InChIInChI=1S/C17H25N3O5S.C10H20N2O3.C8H9NO3S/c1-11-18-13(10-26-11)14(15(21)22)19-24-9-12-5-7-20(8-6-12)16(23)25-17(2,3)4;1-10(2,3)14-9(13)12-6-4-8(15-11)5-7-12;1-3-12-8(11)7(10)6-4-13-5(2)9-6/h10,12H,5-9H2,1-4H3,(H,21,22);8H,4-7,11H2,1-3H3;4H,3H2,1-2H3/b19-14-;;
InChIKeyIWGJWODCNDIFEE-MHZTUVSFSA-N
XLogP5.38
TPSA222.37 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.98
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(cyclopropylmethoxyimino)acetate
CID 54555379
(2Z)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]imino-2-(2-methyl-1,3-thiazol-4-yl)acetic acid
CID 135193920
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-thiazole-4-carboxylate
CID 23131099
ethyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 3731955
ethyl 4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]piperidine-1-carboxylate
CID 47445179
tert-butyl 4-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate
CID 46524628
ethyl (2Z)-2-hydroxyimino-2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 12961159
tert-butyl 4-(2-ethoxycarbonylprop-2-enyl)piperidine-1-carboxylate
CID 154612879
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-oxoacetic acid
CID 138967384
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid
CID 10870340
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 53418800
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid
CID 154710918

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-aminooxypiperidine-1-carboxylate;ethyl 2-(2-methyl-1,3-thiazol-4-yl)-2-oxoacetate;(2Z)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxyimino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid?
The IUPAC name of tert-butyl 4-aminooxypiperidine-1-carboxylate;ethyl 2-(2-methyl-1,3-thiazol-4-yl)-2-oxoacetate;(2Z)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxyimino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid (CID 172928160) is tert-butyl 4-aminooxypiperidine-1-carboxylate;ethyl 2-(2-methyl-1,3-thiazol-4-yl)-2-oxoacetate;(2Z)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxyimino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid.
What is the SMILES notation for tert-butyl 4-aminooxypiperidine-1-carboxylate;ethyl 2-(2-methyl-1,3-thiazol-4-yl)-2-oxoacetate;(2Z)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxyimino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid?
The canonical SMILES for tert-butyl 4-aminooxypiperidine-1-carboxylate;ethyl 2-(2-methyl-1,3-thiazol-4-yl)-2-oxoacetate;(2Z)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxyimino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid is CC(C)(C)OC(=O)N1CCC(ON)CC1.CCOC(=O)C(=O)c1csc(C)n1.Cc1nc(/C(=N/OCC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)O)cs1.
What is the InChIKey of tert-butyl 4-aminooxypiperidine-1-carboxylate;ethyl 2-(2-methyl-1,3-thiazol-4-yl)-2-oxoacetate;(2Z)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxyimino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid?
The InChIKey is IWGJWODCNDIFEE-MHZTUVSFSA-N. The full InChI is InChI=1S/C17H25N3O5S.C10H20N2O3.C8H9NO3S/c1-11-18-13(10-26-11)14(15(21)22)19-24-9-12-5-7-20(8-6-12)16(23)25-17(2,3)4;1-10(2,3)14-9(13)12-6-4-8(15-11)5-7-12;1-3-12-8(11)7(10)6-4-13-5(2)9-6/h10,12H,5-9H2,1-4H3,(H,21,22);8H,4-7,11H2,1-3H3;4H,3H2,1-2H3/b19-14-;;.
What are the key properties of tert-butyl 4-aminooxypiperidine-1-carboxylate;ethyl 2-(2-methyl-1,3-thiazol-4-yl)-2-oxoacetate;(2Z)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxyimino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid?
tert-butyl 4-aminooxypiperidine-1-carboxylate;ethyl 2-(2-methyl-1,3-thiazol-4-yl)-2-oxoacetate;(2Z)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxyimino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid has a molecular weight of 798.98 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-aminooxypiperidine-1-carboxylate;ethyl 2-(2-methyl-1,3-thiazol-4-yl)-2-oxoacetate;(2Z)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxyimino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid is sourced from PubChem (CID 172928160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).