tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;hydrate

C17H30N4O6 — CID 146454746

IUPACtert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;hydrate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3O)CC1.O
InChIInChI=1S/C17H28N4O5.H2O/c1-17(2,3)26-16(24)19-8-6-11(7-9-19)18-14(22)13-5-4-12-10-20(13)15(23)21(12)25;/h11-13,25H,4-10H2,1-3H3,(H,18,22);1H2/t12-,13+;/m1./s1
InChIKeyIDAZPRDVYYFZMS-KZCZEQIWSA-N
MW386.45 g/mol
LogP0.34
Rot. Bonds2

About tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;hydrate

tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;hydrate (PubChem CID 146454746) has the molecular formula C17H30N4O6 and a molecular weight of 386.45 g/mol. Its IUPAC name is tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;hydrate.

Molecular Properties

Compound Nametert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;hydrate
PubChem CID146454746
Molecular FormulaC17H30N4O6
Molecular Weight386.45 g/mol
Exact Mass386.22
IUPAC Nametert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;hydrate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3O)CC1.O
InChIInChI=1S/C17H28N4O5.H2O/c1-17(2,3)26-16(24)19-8-6-11(7-9-19)18-14(22)13-5-4-12-10-20(13)15(23)21(12)25;/h11-13,25H,4-10H2,1-3H3,(H,18,22);1H2/t12-,13+;/m1./s1
InChIKeyIDAZPRDVYYFZMS-KZCZEQIWSA-N
XLogP0.34
TPSA133.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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 4-[[(2S,5R)-7-oxo-6-phenoxycarbothioyloxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 86659594
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-[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
(2S,5R)-N-(1-butylpiperidin-4-yl)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 126709987
tert-butyl 2-[[(2S,5R)-6-hydroxysulfanyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate
CID 126709909
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 (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 (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 (4S)-4-[[(4R,6S)-2-oxo-3-phenylmethoxy-1,3-diazabicyclo[2.2.1]heptane-6-carbonyl]amino]azepane-1-carboxylate
CID 89169653

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;hydrate?
The IUPAC name of 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) is tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;hydrate.
What is the SMILES notation for tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;hydrate?
The canonical SMILES for tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;hydrate is CC(C)(C)OC(=O)N1CCC(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3O)CC1.O.
What is the InChIKey of tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;hydrate?
The InChIKey is IDAZPRDVYYFZMS-KZCZEQIWSA-N. The full InChI is InChI=1S/C17H28N4O5.H2O/c1-17(2,3)26-16(24)19-8-6-11(7-9-19)18-14(22)13-5-4-12-10-20(13)15(23)21(12)25;/h11-13,25H,4-10H2,1-3H3,(H,18,22);1H2/t12-,13+;/m1./s1.
What are the key properties of tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;hydrate?
tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;hydrate has a molecular weight of 386.45 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;hydrate is sourced from PubChem (CID 146454746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).