(2S,5R)-6-hydroxy-N-[(3-methylimidazol-4-yl)methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

C12H17N5O4 — CID 86693978

IUPAC(2S,5R)-6-hydroxy-N-[(3-methylimidazol-4-yl)methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESCn1cncc1CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C12H17N5O4/c1-15-7-13-4-9(15)6-21-14-11(18)10-3-2-8-5-16(10)12(19)17(8)20/h4,7-8,10,20H,2-3,5-6H2,1H3,(H,14,18)/t8-,10+/m1/s1
InChIKeyYNTHXZYBOCGYED-SCZZXKLOSA-N
MW295.30 g/mol
LogP-0.37
Rot. Bonds4

About (2S,5R)-6-hydroxy-N-[(3-methylimidazol-4-yl)methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

(2S,5R)-6-hydroxy-N-[(3-methylimidazol-4-yl)methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 86693978) has the molecular formula C12H17N5O4 and a molecular weight of 295.30 g/mol. Its IUPAC name is (2S,5R)-6-hydroxy-N-[(3-methylimidazol-4-yl)methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-6-hydroxy-N-[(3-methylimidazol-4-yl)methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
PubChem CID86693978
Molecular FormulaC12H17N5O4
Molecular Weight295.30 g/mol
Exact Mass295.13
IUPAC Name(2S,5R)-6-hydroxy-N-[(3-methylimidazol-4-yl)methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESCn1cncc1CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C12H17N5O4/c1-15-7-13-4-9(15)6-21-14-11(18)10-3-2-8-5-16(10)12(19)17(8)20/h4,7-8,10,20H,2-3,5-6H2,1H3,(H,14,18)/t8-,10+/m1/s1
InChIKeyYNTHXZYBOCGYED-SCZZXKLOSA-N
XLogP-0.37
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-hydroxy-N-[(3-methylimidazol-4-yl)methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of (2S,5R)-6-hydroxy-N-[(3-methylimidazol-4-yl)methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (CID 86693978) is (2S,5R)-6-hydroxy-N-[(3-methylimidazol-4-yl)methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for (2S,5R)-6-hydroxy-N-[(3-methylimidazol-4-yl)methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for (2S,5R)-6-hydroxy-N-[(3-methylimidazol-4-yl)methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is Cn1cncc1CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O.
What is the InChIKey of (2S,5R)-6-hydroxy-N-[(3-methylimidazol-4-yl)methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is YNTHXZYBOCGYED-SCZZXKLOSA-N. The full InChI is InChI=1S/C12H17N5O4/c1-15-7-13-4-9(15)6-21-14-11(18)10-3-2-8-5-16(10)12(19)17(8)20/h4,7-8,10,20H,2-3,5-6H2,1H3,(H,14,18)/t8-,10+/m1/s1.
What are the key properties of (2S,5R)-6-hydroxy-N-[(3-methylimidazol-4-yl)methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
(2S,5R)-6-hydroxy-N-[(3-methylimidazol-4-yl)methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 295.30 g/mol, XLogP of -0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-hydroxy-N-[(3-methylimidazol-4-yl)methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 86693978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).