tert-butyl 1-[(Z)-[2-ethoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylate

C21H33N3O7S — CID 88534046

IUPACtert-butyl 1-[(Z)-[2-ethoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylate
SMILESCCOC(=O)/C(=N\OC1(C(=O)OC(C)(C)C)CCC1)C1CSC(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C21H33N3O7S/c1-8-28-15(25)14(13-12-32-17(22-13)23-18(27)30-20(5,6)7)24-31-21(10-9-11-21)16(26)29-19(2,3)4/h13H,8-12H2,1-7H3,(H,22,23,27)/b24-14-
InChIKeyJMDSSEMDTUBIRO-OYKKKHCWSA-N
MW471.58 g/mol
LogP3.18
Rot. Bonds6

About tert-butyl 1-[(Z)-[2-ethoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylate

tert-butyl 1-[(Z)-[2-ethoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylate (PubChem CID 88534046) has the molecular formula C21H33N3O7S and a molecular weight of 471.58 g/mol. Its IUPAC name is tert-butyl 1-[(Z)-[2-ethoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(Z)-[2-ethoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylate
PubChem CID88534046
Molecular FormulaC21H33N3O7S
Molecular Weight471.58 g/mol
Exact Mass471.20
IUPAC Nametert-butyl 1-[(Z)-[2-ethoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylate
SMILESCCOC(=O)/C(=N\OC1(C(=O)OC(C)(C)C)CCC1)C1CSC(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C21H33N3O7S/c1-8-28-15(25)14(13-12-32-17(22-13)23-18(27)30-20(5,6)7)24-31-21(10-9-11-21)16(26)29-19(2,3)4/h13H,8-12H2,1-7H3,(H,22,23,27)/b24-14-
InChIKeyJMDSSEMDTUBIRO-OYKKKHCWSA-N
XLogP3.18
TPSA124.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 1-[(Z)-[2-ethoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylate with MolForge

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Related Compounds

CID 88918699
CID 88918699
CID 123926204
CID 123926204
tert-butyl N-(4,4-dimethyl-5H-1,3-thiazol-2-yl)carbamate
CID 137450252
ethyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentane-1-carboxylate
CID 119022713
butyl 1-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopentane-1-carboxylate
CID 88534123
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-oxoacetate
CID 53419366
(2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(1-phenylmethoxycarbonylcyclopentyl)oxyiminoacetic acid
CID 124638090
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutylidene]butanoate
CID 153328584
(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-(2-methylpropoxycarbonyl)cyclopropyl]oxyiminoacetic acid
CID 170253081
tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[3-(4,5-dibutoxy-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate
CID 88534116
tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[2-(4,5-dibutoxy-2-pyridinyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate
CID 88534029
ethyl 3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-trimethylsilyloxythiolane-2-carboxylate
CID 13467859

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(Z)-[2-ethoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylate?
The IUPAC name of tert-butyl 1-[(Z)-[2-ethoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylate (CID 88534046) is tert-butyl 1-[(Z)-[2-ethoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-[(Z)-[2-ethoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylate?
The canonical SMILES for tert-butyl 1-[(Z)-[2-ethoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylate is CCOC(=O)/C(=N\OC1(C(=O)OC(C)(C)C)CCC1)C1CSC(NC(=O)OC(C)(C)C)=N1.
What is the InChIKey of tert-butyl 1-[(Z)-[2-ethoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylate?
The InChIKey is JMDSSEMDTUBIRO-OYKKKHCWSA-N. The full InChI is InChI=1S/C21H33N3O7S/c1-8-28-15(25)14(13-12-32-17(22-13)23-18(27)30-20(5,6)7)24-31-21(10-9-11-21)16(26)29-19(2,3)4/h13H,8-12H2,1-7H3,(H,22,23,27)/b24-14-.
What are the key properties of tert-butyl 1-[(Z)-[2-ethoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylate?
tert-butyl 1-[(Z)-[2-ethoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylate has a molecular weight of 471.58 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(Z)-[2-ethoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylate is sourced from PubChem (CID 88534046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).