2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate

C13H22N4O6 — CID 139484421

IUPAC2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate
SMILESCCCNC(=O)OCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C13H22N4O6/c1-2-5-14-12(19)22-6-7-23-15-11(18)10-4-3-9-8-16(10)13(20)17(9)21/h9-10,21H,2-8H2,1H3,(H,14,19)(H,15,18)/t9-,10+/m1/s1
InChIKeyZJPIODCDBOJZFV-ZJUUUORDSA-N
MW330.34 g/mol
LogP-0.17
Rot. Bonds7

About 2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate

2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate (PubChem CID 139484421) has the molecular formula C13H22N4O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate.

Molecular Properties

Compound Name2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate
PubChem CID139484421
Molecular FormulaC13H22N4O6
Molecular Weight330.34 g/mol
Exact Mass330.15
IUPAC Name2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate
SMILESCCCNC(=O)OCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C13H22N4O6/c1-2-5-14-12(19)22-6-7-23-15-11(18)10-4-3-9-8-16(10)13(20)17(9)21/h9-10,21H,2-8H2,1H3,(H,14,19)(H,15,18)/t9-,10+/m1/s1
InChIKeyZJPIODCDBOJZFV-ZJUUUORDSA-N
XLogP-0.17
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate
CID 130475894
6-hydroxy-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 123442095
2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-tert-butyl-N-ethylcarbamate
CID 140699265
N-[2-(dimethylamino)ethoxy]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 140696530
tert-butyl N-[2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]-N-propylcarbamate
CID 118073852
(2S,5R)-6-methoxy-N-(2-methoxyethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 158952152
tert-butyl N-[(2S)-1-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypropan-2-yl]carbamate
CID 86699593
(2R,5S)-N'-butanoyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694065
[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(propoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 162009021
6-hydroxy-7-oxo-N-[[(2S)-piperidin-2-yl]methoxy]-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 166868058
(2S,5R)-6-hydroxy-N-(methylsulfonylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 158519234
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate?
The IUPAC name of 2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate (CID 139484421) is 2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate.
What is the SMILES notation for 2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate?
The canonical SMILES for 2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate is CCCNC(=O)OCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O.
What is the InChIKey of 2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate?
The InChIKey is ZJPIODCDBOJZFV-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H22N4O6/c1-2-5-14-12(19)22-6-7-23-15-11(18)10-4-3-9-8-16(10)13(20)17(9)21/h9-10,21H,2-8H2,1H3,(H,14,19)(H,15,18)/t9-,10+/m1/s1.
What are the key properties of 2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate?
2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate has a molecular weight of 330.34 g/mol, XLogP of -0.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate is sourced from PubChem (CID 139484421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).