ethanol;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydroxylamine;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbaldehyde;hydrochloride

C31H47ClN6O8 — CID 172949717

IUPACethanol;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydroxylamine;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbaldehyde;hydrochloride
SMILESC.CCO.Cl.NO.O=C1N2C[C@@H](CC[C@H]2/C=N/O)N1OCc1ccccc1.O=C[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C14H17N3O3.C14H16N2O3.C2H6O.CH4.ClH.H3NO/c18-14-16-9-13(7-6-12(16)8-15-19)17(14)20-10-11-4-2-1-3-5-11;17-9-13-7-6-12-8-15(13)14(18)16(12)19-10-11-4-2-1-3-5-11;1-2-3;;;1-2/h1-5,8,12-13,19H,6-7,9-10H2;1-5,9,12-13H,6-8,10H2;3H,2H2,1H3;1H4;1H;2H,1H2/b15-8+;;;;;/t2*12-,13+;;;;/m01..../s1
InChIKeyLURKVYXGPACRQY-OAVNMXFJSA-N
MW667.20 g/mol
LogP3.82
Rot. Bonds8

About ethanol;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydroxylamine;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbaldehyde;hydrochloride

ethanol;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydroxylamine;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbaldehyde;hydrochloride (PubChem CID 172949717) has the molecular formula C31H47ClN6O8 and a molecular weight of 667.20 g/mol. Its IUPAC name is ethanol;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydroxylamine;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbaldehyde;hydrochloride.

Molecular Properties

Compound Nameethanol;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydroxylamine;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbaldehyde;hydrochloride
PubChem CID172949717
Molecular FormulaC31H47ClN6O8
Molecular Weight667.20 g/mol
Exact Mass666.31
IUPAC Nameethanol;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydroxylamine;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbaldehyde;hydrochloride
SMILESC.CCO.Cl.NO.O=C1N2C[C@@H](CC[C@H]2/C=N/O)N1OCc1ccccc1.O=C[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C14H17N3O3.C14H16N2O3.C2H6O.CH4.ClH.H3NO/c18-14-16-9-13(7-6-12(16)8-15-19)17(14)20-10-11-4-2-1-3-5-11;17-9-13-7-6-12-8-15(13)14(18)16(12)19-10-11-4-2-1-3-5-11;1-2-3;;;1-2/h1-5,8,12-13,19H,6-7,9-10H2;1-5,9,12-13H,6-8,10H2;3H,2H2,1H3;1H4;1H;2H,1H2/b15-8+;;;;;/t2*12-,13+;;;;/m01..../s1
InChIKeyLURKVYXGPACRQY-OAVNMXFJSA-N
XLogP3.82
TPSA181.70 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.20
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethanol;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydroxylamine;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbaldehyde;hydrochloride with MolForge

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Related Compounds

(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 89169654
2-(nitrosomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 123345462
(2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 144643530
(2S,5R)-7-oxo-6-phenylmethoxy-N-propyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 166570955
N-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 140620393
(2S,5R)-2-(dichloromethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146346776
tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67979908
(2S,5R)-N'-cyclopropylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 172722004
cesium;ethynyl(trimethyl)silane;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;methane;(2S,5R)-2-(1,2-oxazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-6-phenylmethoxy-2-(5-trimethylsilyl-1,2-oxazol-3-yl)-1,6-diazabicyclo[3.2.1]octan-7-one;fluoride
CID 172948176
(2S,5R)-N'-butanoyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 135242970
(2R,5R)-N'-methylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694033
(2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 157148503

Frequently Asked Questions

What is the IUPAC name of ethanol;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydroxylamine;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbaldehyde;hydrochloride?
The IUPAC name of ethanol;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydroxylamine;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbaldehyde;hydrochloride (CID 172949717) is ethanol;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydroxylamine;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbaldehyde;hydrochloride.
What is the SMILES notation for ethanol;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydroxylamine;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbaldehyde;hydrochloride?
The canonical SMILES for ethanol;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydroxylamine;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbaldehyde;hydrochloride is C.CCO.Cl.NO.O=C1N2C[C@@H](CC[C@H]2/C=N/O)N1OCc1ccccc1.O=C[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of ethanol;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydroxylamine;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbaldehyde;hydrochloride?
The InChIKey is LURKVYXGPACRQY-OAVNMXFJSA-N. The full InChI is InChI=1S/C14H17N3O3.C14H16N2O3.C2H6O.CH4.ClH.H3NO/c18-14-16-9-13(7-6-12(16)8-15-19)17(14)20-10-11-4-2-1-3-5-11;17-9-13-7-6-12-8-15(13)14(18)16(12)19-10-11-4-2-1-3-5-11;1-2-3;;;1-2/h1-5,8,12-13,19H,6-7,9-10H2;1-5,9,12-13H,6-8,10H2;3H,2H2,1H3;1H4;1H;2H,1H2/b15-8+;;;;;/t2*12-,13+;;;;/m01..../s1.
What are the key properties of ethanol;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydroxylamine;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbaldehyde;hydrochloride?
ethanol;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydroxylamine;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbaldehyde;hydrochloride has a molecular weight of 667.20 g/mol, XLogP of 3.82, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydroxylamine;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbaldehyde;hydrochloride is sourced from PubChem (CID 172949717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).