tert-butyl (2S)-2-[[[(2R,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate

C17H27N5O6 — CID 141465935

IUPACtert-butyl (2S)-2-[[[(2R,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NNC(=O)[C@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C17H27N5O6/c1-17(2,3)28-16(26)20-8-4-5-11(20)13(23)18-19-14(24)12-7-6-10-9-21(12)15(25)22(10)27/h10-12,27H,4-9H2,1-3H3,(H,18,23)(H,19,24)/t10-,11+,12-/m1/s1
InChIKeyVZLHFSSTQFWYQV-GRYCIOLGSA-N
MW397.43 g/mol
LogP0.19
Rot. Bonds2

About tert-butyl (2S)-2-[[[(2R,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[[(2R,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 141465935) has the molecular formula C17H27N5O6 and a molecular weight of 397.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[(2R,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[[(2R,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID141465935
Molecular FormulaC17H27N5O6
Molecular Weight397.43 g/mol
Exact Mass397.20
IUPAC Nametert-butyl (2S)-2-[[[(2R,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NNC(=O)[C@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C17H27N5O6/c1-17(2,3)28-16(26)20-8-4-5-11(20)13(23)18-19-14(24)12-7-6-10-9-21(12)15(25)22(10)27/h10-12,27H,4-9H2,1-3H3,(H,18,23)(H,19,24)/t10-,11+,12-/m1/s1
InChIKeyVZLHFSSTQFWYQV-GRYCIOLGSA-N
XLogP0.19
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[[[(2R,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate
CID 140674119
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 (2S,4R)-4-(cyclopropylmethyl)-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate
CID 118073799
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 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-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;hydrate
CID 146454746
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 3-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyazetidine-1-carboxylate
CID 123671628
tert-butyl (2S)-2-(acetamidocarbamoyl)piperidine-1-carboxylate
CID 131748452
(2S)-2-tert-butyl-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylic acid
CID 118073765
tert-butyl 2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate;tert-butyl 2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate
CID 161155567
(2R,5S)-N'-butanoyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694065

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[(2R,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl (2S)-2-[[[(2R,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[[(2R,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[[(2R,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NNC(=O)[C@H]1CC[C@@H]2CN1C(=O)N2O.
What is the InChIKey of tert-butyl (2S)-2-[[[(2R,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is VZLHFSSTQFWYQV-GRYCIOLGSA-N. The full InChI is InChI=1S/C17H27N5O6/c1-17(2,3)28-16(26)20-8-4-5-11(20)13(23)18-19-14(24)12-7-6-10-9-21(12)15(25)22(10)27/h10-12,27H,4-9H2,1-3H3,(H,18,23)(H,19,24)/t10-,11+,12-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[[[(2R,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[[(2R,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 0.19, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[[(2R,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 141465935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).