tert-butyl 1-methyl-4-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxypiperidine-4-carboxylate

C21H30N4O6S — CID 172929347

IUPACtert-butyl 1-methyl-4-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxypiperidine-4-carboxylate
SMILESCc1nc(/C(=N/OC2(C(=O)OC(C)(C)C)CCN(C)CC2)C(=O)C[C@H]2CONC2=O)cs1
InChIInChI=1S/C21H30N4O6S/c1-13-22-15(12-32-13)17(16(26)10-14-11-29-24-18(14)27)23-31-21(6-8-25(5)9-7-21)19(28)30-20(2,3)4/h12,14H,6-11H2,1-5H3,(H,24,27)/b23-17-/t14-/m0/s1
InChIKeyOEGDZVIEDZRRPF-UIFJYSFJSA-N
MW466.56 g/mol
LogP1.62
Rot. Bonds7

About tert-butyl 1-methyl-4-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxypiperidine-4-carboxylate

tert-butyl 1-methyl-4-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxypiperidine-4-carboxylate (PubChem CID 172929347) has the molecular formula C21H30N4O6S and a molecular weight of 466.56 g/mol. Its IUPAC name is tert-butyl 1-methyl-4-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxypiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-methyl-4-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxypiperidine-4-carboxylate
PubChem CID172929347
Molecular FormulaC21H30N4O6S
Molecular Weight466.56 g/mol
Exact Mass466.19
IUPAC Nametert-butyl 1-methyl-4-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxypiperidine-4-carboxylate
SMILESCc1nc(/C(=N/OC2(C(=O)OC(C)(C)C)CCN(C)CC2)C(=O)C[C@H]2CONC2=O)cs1
InChIInChI=1S/C21H30N4O6S/c1-13-22-15(12-32-13)17(16(26)10-14-11-29-24-18(14)27)23-31-21(6-8-25(5)9-7-21)19(28)30-20(2,3)4/h12,14H,6-11H2,1-5H3,(H,24,27)/b23-17-/t14-/m0/s1
InChIKeyOEGDZVIEDZRRPF-UIFJYSFJSA-N
XLogP1.62
TPSA119.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-methyl-4-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxypiperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-methyl-4-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxypiperidine-4-carboxylate (CID 172929347) is tert-butyl 1-methyl-4-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxypiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-methyl-4-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxypiperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-methyl-4-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxypiperidine-4-carboxylate is Cc1nc(/C(=N/OC2(C(=O)OC(C)(C)C)CCN(C)CC2)C(=O)C[C@H]2CONC2=O)cs1.
What is the InChIKey of tert-butyl 1-methyl-4-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxypiperidine-4-carboxylate?
The InChIKey is OEGDZVIEDZRRPF-UIFJYSFJSA-N. The full InChI is InChI=1S/C21H30N4O6S/c1-13-22-15(12-32-13)17(16(26)10-14-11-29-24-18(14)27)23-31-21(6-8-25(5)9-7-21)19(28)30-20(2,3)4/h12,14H,6-11H2,1-5H3,(H,24,27)/b23-17-/t14-/m0/s1.
What are the key properties of tert-butyl 1-methyl-4-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxypiperidine-4-carboxylate?
tert-butyl 1-methyl-4-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxypiperidine-4-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-methyl-4-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxypiperidine-4-carboxylate is sourced from PubChem (CID 172929347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).