2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]morpholine-4-carboxylic acid

C13H20N4O7 — CID 90220427

IUPAC2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]morpholine-4-carboxylic acid
SMILESO=C(NOCC1CN(C(=O)O)CCO1)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C13H20N4O7/c18-11(10-2-1-8-5-16(10)12(19)17(8)22)14-24-7-9-6-15(13(20)21)3-4-23-9/h8-10,22H,1-7H2,(H,14,18)(H,20,21)/t8-,9?,10+/m1/s1
InChIKeyYJLOWBLSUDAYNH-FIBVVXLUSA-N
MW344.32 g/mol
LogP-0.93
Rot. Bonds4

About 2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]morpholine-4-carboxylic acid

2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]morpholine-4-carboxylic acid (PubChem CID 90220427) has the molecular formula C13H20N4O7 and a molecular weight of 344.32 g/mol. Its IUPAC name is 2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]morpholine-4-carboxylic acid
PubChem CID90220427
Molecular FormulaC13H20N4O7
Molecular Weight344.32 g/mol
Exact Mass344.13
IUPAC Name2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]morpholine-4-carboxylic acid
SMILESO=C(NOCC1CN(C(=O)O)CCO1)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C13H20N4O7/c18-11(10-2-1-8-5-16(10)12(19)17(8)22)14-24-7-9-6-15(13(20)21)3-4-23-9/h8-10,22H,1-7H2,(H,14,18)(H,20,21)/t8-,9?,10+/m1/s1
InChIKeyYJLOWBLSUDAYNH-FIBVVXLUSA-N
XLogP-0.93
TPSA131.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 5-0.93
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'}

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Related Compounds

6-hydroxy-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 123442095
tert-butyl 2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]-1,4-oxazepane-4-carboxylate
CID 86693996
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 2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]-1,4-oxazepane-4-carboxylate;pyridine
CID 86693999
2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate
CID 139484421
2-[(tert-butylamino)oxymethyl]morpholine-4-carboxylic acid
CID 87400743
(2S)-6-hydroxy-N'-methylsulfonyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 90228992
(2S,5R)-6-hydroxy-N-(methylsulfonylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 158519234
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
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
(2S)-2-(2-bromoethoxymethyl)morpholine-4-carboxylic acid
CID 155438694

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]oxymethyl]morpholine-4-carboxylic acid?
The IUPAC name of 2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]morpholine-4-carboxylic acid (CID 90220427) is 2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]morpholine-4-carboxylic acid.
What is the SMILES notation for 2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]morpholine-4-carboxylic acid?
The canonical SMILES for 2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]morpholine-4-carboxylic acid is O=C(NOCC1CN(C(=O)O)CCO1)[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]oxymethyl]morpholine-4-carboxylic acid?
The InChIKey is YJLOWBLSUDAYNH-FIBVVXLUSA-N. The full InChI is InChI=1S/C13H20N4O7/c18-11(10-2-1-8-5-16(10)12(19)17(8)22)14-24-7-9-6-15(13(20)21)3-4-23-9/h8-10,22H,1-7H2,(H,14,18)(H,20,21)/t8-,9?,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]oxymethyl]morpholine-4-carboxylic acid?
2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]morpholine-4-carboxylic acid has a molecular weight of 344.32 g/mol, XLogP of -0.93, 4 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]oxymethyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 90220427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).