tert-butyl (2S,4R)-2-[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]-4-methylpyrrolidine-1-carboxylate

C18H27N5O5 — CID 159284436

IUPACtert-butyl (2S,4R)-2-[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]-4-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@@H](c2nnc([C@@H]3CC[C@@H]4CN3C(=O)N4O)o2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H27N5O5/c1-10-7-13(22(8-10)17(25)28-18(2,3)4)15-20-19-14(27-15)12-6-5-11-9-21(12)16(24)23(11)26/h10-13,26H,5-9H2,1-4H3/t10-,11-,12+,13+/m1/s1
InChIKeyLKWAMZLBBRETKP-NDBYEHHHSA-N
MW393.44 g/mol
LogP2.72
Rot. Bonds2

About tert-butyl (2S,4R)-2-[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]-4-methylpyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]-4-methylpyrrolidine-1-carboxylate (PubChem CID 159284436) has the molecular formula C18H27N5O5 and a molecular weight of 393.44 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]-4-methylpyrrolidine-1-carboxylate
PubChem CID159284436
Molecular FormulaC18H27N5O5
Molecular Weight393.44 g/mol
Exact Mass393.20
IUPAC Nametert-butyl (2S,4R)-2-[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]-4-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@@H](c2nnc([C@@H]3CC[C@@H]4CN3C(=O)N4O)o2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H27N5O5/c1-10-7-13(22(8-10)17(25)28-18(2,3)4)15-20-19-14(27-15)12-6-5-11-9-21(12)16(24)23(11)26/h10-13,26H,5-9H2,1-4H3/t10-,11-,12+,13+/m1/s1
InChIKeyLKWAMZLBBRETKP-NDBYEHHHSA-N
XLogP2.72
TPSA112.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,4R)-2-[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]-4-methylpyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S,4S)-4-methyl-2-[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 157194222
tert-butyl N-[2-[5-[(2S)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]ethyl]-N-methylcarbamate
CID 118518757
(2S,5R)-2-(5-cyclopentyl-1,3,4-oxadiazol-2-yl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 153017915
tert-butyl N-[N'-[1-[[5-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 123596733
(2S)-6-hydroxy-2-(1,3,4-oxadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 122595100
tert-butyl N-[[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]-N-[1-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]azetidin-3-yl]carbamate
CID 160533804
tert-butyl 4-[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
CID 86701384
tert-butyl N-[[(2S)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]carbamate
CID 122525492
tert-butyl N-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]carbamate
CID 118016875
tert-butyl (2S)-2-[[[(2R,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate
CID 141465935
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
tert-butyl 3-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]azetidine-1-carboxylate
CID 86701054

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]-4-methylpyrrolidine-1-carboxylate (CID 159284436) is tert-butyl (2S,4R)-2-[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]-4-methylpyrrolidine-1-carboxylate is C[C@@H]1C[C@@H](c2nnc([C@@H]3CC[C@@H]4CN3C(=O)N4O)o2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4R)-2-[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]-4-methylpyrrolidine-1-carboxylate?
The InChIKey is LKWAMZLBBRETKP-NDBYEHHHSA-N. The full InChI is InChI=1S/C18H27N5O5/c1-10-7-13(22(8-10)17(25)28-18(2,3)4)15-20-19-14(27-15)12-6-5-11-9-21(12)16(24)23(11)26/h10-13,26H,5-9H2,1-4H3/t10-,11-,12+,13+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]-4-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]-4-methylpyrrolidine-1-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 159284436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).