tert-butyl 4-formamidopiperazine-1-carboxylate;6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one

C16H29N5O5 — CID 144643490

IUPACtert-butyl 4-formamidopiperazine-1-carboxylate;6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESCC(C)(C)OC(=O)N1CCN(NC=O)CC1.O=C1N2CCCC(C2)N1O
InChIInChI=1S/C10H19N3O3.C6H10N2O2/c1-10(2,3)16-9(15)12-4-6-13(7-5-12)11-8-14;9-6-7-3-1-2-5(4-7)8(6)10/h8H,4-7H2,1-3H3,(H,11,14);5,10H,1-4H2
InChIKeyLODNNTJNHJURHC-UHFFFAOYSA-N
MW371.44 g/mol
LogP0.48
Rot. Bonds2

About tert-butyl 4-formamidopiperazine-1-carboxylate;6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one

tert-butyl 4-formamidopiperazine-1-carboxylate;6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 144643490) has the molecular formula C16H29N5O5 and a molecular weight of 371.44 g/mol. Its IUPAC name is tert-butyl 4-formamidopiperazine-1-carboxylate;6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Nametert-butyl 4-formamidopiperazine-1-carboxylate;6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID144643490
Molecular FormulaC16H29N5O5
Molecular Weight371.44 g/mol
Exact Mass371.22
IUPAC Nametert-butyl 4-formamidopiperazine-1-carboxylate;6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESCC(C)(C)OC(=O)N1CCN(NC=O)CC1.O=C1N2CCCC(C2)N1O
InChIInChI=1S/C10H19N3O3.C6H10N2O2/c1-10(2,3)16-9(15)12-4-6-13(7-5-12)11-8-14;9-6-7-3-1-2-5(4-7)8(6)10/h8H,4-7H2,1-3H3,(H,11,14);5,10H,1-4H2
InChIKeyLODNNTJNHJURHC-UHFFFAOYSA-N
XLogP0.48
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-formamidopiperazine-1-carboxylate;6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-[(3S,4S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 138622117
tert-butyl 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 138622116
tert-butyl 4-cyclohexylpiperazine-1-carboxylate
CID 57478584
tert-butyl (3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidine-1-carboxylate
CID 118114841
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-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate
CID 118114997
tert-butyl 3-(2-oxoimidazolidin-1-yl)piperidine-1-carboxylate
CID 118114407
tert-butyl 3-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyazetidine-1-carboxylate
CID 123671628
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-(4-ethenyl-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 168683488
tert-butyl 3-(4-amino-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 168698716
tert-butyl azetidine-1-carboxylate iodide
CID 86693715

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-formamidopiperazine-1-carboxylate;6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of tert-butyl 4-formamidopiperazine-1-carboxylate;6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one (CID 144643490) is tert-butyl 4-formamidopiperazine-1-carboxylate;6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for tert-butyl 4-formamidopiperazine-1-carboxylate;6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for tert-butyl 4-formamidopiperazine-1-carboxylate;6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one is CC(C)(C)OC(=O)N1CCN(NC=O)CC1.O=C1N2CCCC(C2)N1O.
What is the InChIKey of tert-butyl 4-formamidopiperazine-1-carboxylate;6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is LODNNTJNHJURHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O3.C6H10N2O2/c1-10(2,3)16-9(15)12-4-6-13(7-5-12)11-8-14;9-6-7-3-1-2-5(4-7)8(6)10/h8H,4-7H2,1-3H3,(H,11,14);5,10H,1-4H2.
What are the key properties of tert-butyl 4-formamidopiperazine-1-carboxylate;6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one?
tert-butyl 4-formamidopiperazine-1-carboxylate;6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 371.44 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-formamidopiperazine-1-carboxylate;6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 144643490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).