tert-butyl 4-[2-[(5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[(5R)-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate

C37H60N6O9 — CID 161206471

IUPACtert-butyl 4-[2-[(5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[(5R)-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)C2CC[C@@H]3CN2C(=O)N3O)CC1.CN1C(=O)N2C[C@H]1CCC2C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H31N3O4.C18H29N3O5/c1-19(2,3)26-18(25)21-9-7-13(8-10-21)11-16(23)15-6-5-14-12-22(15)17(24)20(14)4;1-18(2,3)26-17(24)19-8-6-12(7-9-19)10-15(22)14-5-4-13-11-20(14)16(23)21(13)25/h13-15H,5-12H2,1-4H3;12-14,25H,4-11H2,1-3H3/t14-,15?;13-,14?/m11/s1
InChIKeyUVQXPKYFJPRDNV-FLHIWBRASA-N
MW732.92 g/mol
LogP4.74
Rot. Bonds6

About tert-butyl 4-[2-[(5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[(5R)-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[(5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[(5R)-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 161206471) has the molecular formula C37H60N6O9 and a molecular weight of 732.92 g/mol. Its IUPAC name is tert-butyl 4-[2-[(5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[(5R)-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[(5R)-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID161206471
Molecular FormulaC37H60N6O9
Molecular Weight732.92 g/mol
Exact Mass732.44
IUPAC Nametert-butyl 4-[2-[(5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[(5R)-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)C2CC[C@@H]3CN2C(=O)N3O)CC1.CN1C(=O)N2C[C@H]1CCC2C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H31N3O4.C18H29N3O5/c1-19(2,3)26-18(25)21-9-7-13(8-10-21)11-16(23)15-6-5-14-12-22(15)17(24)20(14)4;1-18(2,3)26-17(24)19-8-6-12(7-9-19)10-15(22)14-5-4-13-11-20(14)16(23)21(13)25/h13-15H,5-12H2,1-4H3;12-14,25H,4-11H2,1-3H3/t14-,15?;13-,14?/m11/s1
InChIKeyUVQXPKYFJPRDNV-FLHIWBRASA-N
XLogP4.74
TPSA160.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.92
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-[(5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[(5R)-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;hydrate
CID 146454746
tert-butyl 3-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]azetidine-1-carboxylate
CID 90228983
tert-butyl 3-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyazetidine-1-carboxylate
CID 123671628
tert-butyl (3R)-3-[[(2S,5R)-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypiperidine-1-carboxylate
CID 158671742
ditert-butyl 4-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxypyrazolidine-1,2-dicarboxylate
CID 123925426
tert-butyl N-[2-[2-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]-2-oxoethyl]carbamate
CID 140674143
tert-butyl 4-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103730170
tert-butyl (2S)-2-[[[(2S)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate
CID 118086804
tert-butyl 4-(3-hydroxy-2-oxopropyl)piperidine-1-carboxylate
CID 90046892
tert-butyl N-[3-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]amino]-3-oxopropyl]carbamate
CID 162624448
tert-butyl 3-(2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 170992985
tert-butyl 4-[2-oxo-2-(prop-2-ynylamino)ethyl]piperidine-1-carboxylate
CID 47451409

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[(5R)-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[(5R)-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate (CID 161206471) is tert-butyl 4-[2-[(5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[(5R)-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[(5R)-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[(5R)-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(=O)C2CC[C@@H]3CN2C(=O)N3O)CC1.CN1C(=O)N2C[C@H]1CCC2C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[(5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[(5R)-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is UVQXPKYFJPRDNV-FLHIWBRASA-N. The full InChI is InChI=1S/C19H31N3O4.C18H29N3O5/c1-19(2,3)26-18(25)21-9-7-13(8-10-21)11-16(23)15-6-5-14-12-22(15)17(24)20(14)4;1-18(2,3)26-17(24)19-8-6-12(7-9-19)10-15(22)14-5-4-13-11-20(14)16(23)21(13)25/h13-15H,5-12H2,1-4H3;12-14,25H,4-11H2,1-3H3/t14-,15?;13-,14?/m11/s1.
What are the key properties of tert-butyl 4-[2-[(5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[(5R)-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[(5R)-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 732.92 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[(5R)-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 161206471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).