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

C21H29N3O6S — CID 172935592

IUPACtert-butyl 3,3-dimethyl-1-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxycyclobutane-1-carboxylate
SMILESCc1nc(/C(=N/OC2(C(=O)OC(C)(C)C)CC(C)(C)C2)C(=O)C[C@H]2CONC2=O)cs1
InChIInChI=1S/C21H29N3O6S/c1-12-22-14(9-31-12)16(15(25)7-13-8-28-24-17(13)26)23-30-21(10-20(5,6)11-21)18(27)29-19(2,3)4/h9,13H,7-8,10-11H2,1-6H3,(H,24,26)/b23-16-/t13-/m0/s1
InChIKeyPFKCLHYDRCILAK-SXNXEAAASA-N
MW451.55 g/mol
LogP2.71
Rot. Bonds7

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

tert-butyl 3,3-dimethyl-1-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxycyclobutane-1-carboxylate (PubChem CID 172935592) has the molecular formula C21H29N3O6S and a molecular weight of 451.55 g/mol. Its IUPAC name is tert-butyl 3,3-dimethyl-1-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxycyclobutane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-dimethyl-1-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxycyclobutane-1-carboxylate
PubChem CID172935592
Molecular FormulaC21H29N3O6S
Molecular Weight451.55 g/mol
Exact Mass451.18
IUPAC Nametert-butyl 3,3-dimethyl-1-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxycyclobutane-1-carboxylate
SMILESCc1nc(/C(=N/OC2(C(=O)OC(C)(C)C)CC(C)(C)C2)C(=O)C[C@H]2CONC2=O)cs1
InChIInChI=1S/C21H29N3O6S/c1-12-22-14(9-31-12)16(15(25)7-13-8-28-24-17(13)26)23-30-21(10-20(5,6)11-21)18(27)29-19(2,3)4/h9,13H,7-8,10-11H2,1-6H3,(H,24,26)/b23-16-/t13-/m0/s1
InChIKeyPFKCLHYDRCILAK-SXNXEAAASA-N
XLogP2.71
TPSA116.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

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
tert-butyl (4S)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate;tert-butyl 1-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxycyclobutane-1-carboxylate;(2S)-2-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-[(2-methylpropan-2-yl)oxy]-4,5-dioxopentanoic acid
CID 172929430
tert-butyl 3-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(4S)-3-oxo-1,2-oxazolidin-4-yl]amino]ethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate
CID 165386300
tert-butyl 3-[(Z)-[3-[(4S)-2-[(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-(7-oxo-2,2-diphenyl-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)oxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 3-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate;methane;(2S)-5-[(2-methylpropan-2-yl)oxy]-4,5-dioxo-2-(7-oxo-2,2-diphenyl-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)pentanoic acid
CID 172929360
2-methylpropyl 4,4-dimethyl-1-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(4S)-3-oxo-1,2-oxazolidin-4-yl]amino]ethylidene]amino]oxycyclohexane-1-carboxylate
CID 170253200
tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(iodomethyl)-4-oxoazetidin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate
CID 172960023
tert-butyl N-[4-[(Z)-N-(4-acetyloxan-4-yl)oxy-C-[2-[(2R,3S)-2-ethyl-4-oxoazetidin-3-yl]acetyl]carbonimidoyl]-1,3-thiazol-2-yl]carbamate
CID 172955850
tert-butyl (4R)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
CID 172929422
CID 123926204
CID 123926204
1-[(Z)-[2-[[(2S,3S)-2-(hydroxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid
CID 118379953
3-methylbut-2-enyl (1R,4R,5R,8R)-4-[(3Z)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
CID 172953368
CID 172974876
CID 172974876

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-dimethyl-1-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxycyclobutane-1-carboxylate?
The IUPAC name of tert-butyl 3,3-dimethyl-1-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxycyclobutane-1-carboxylate (CID 172935592) is tert-butyl 3,3-dimethyl-1-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxycyclobutane-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-dimethyl-1-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxycyclobutane-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-dimethyl-1-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxycyclobutane-1-carboxylate is Cc1nc(/C(=N/OC2(C(=O)OC(C)(C)C)CC(C)(C)C2)C(=O)C[C@H]2CONC2=O)cs1.
What is the InChIKey of tert-butyl 3,3-dimethyl-1-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxycyclobutane-1-carboxylate?
The InChIKey is PFKCLHYDRCILAK-SXNXEAAASA-N. The full InChI is InChI=1S/C21H29N3O6S/c1-12-22-14(9-31-12)16(15(25)7-13-8-28-24-17(13)26)23-30-21(10-20(5,6)11-21)18(27)29-19(2,3)4/h9,13H,7-8,10-11H2,1-6H3,(H,24,26)/b23-16-/t13-/m0/s1.
What are the key properties of tert-butyl 3,3-dimethyl-1-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxycyclobutane-1-carboxylate?
tert-butyl 3,3-dimethyl-1-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxycyclobutane-1-carboxylate has a molecular weight of 451.55 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-dimethyl-1-[(Z)-[1-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-[(4S)-3-oxo-1,2-oxazolidin-4-yl]propylidene]amino]oxycyclobutane-1-carboxylate is sourced from PubChem (CID 172935592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).