N-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide

C16H20N4O4 — CID 140620393

IUPACN-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
SMILESCC(=O)N(N)C(=O)C1CCC2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C16H20N4O4/c1-11(21)19(17)15(22)14-8-7-13-9-18(14)16(23)20(13)24-10-12-5-3-2-4-6-12/h2-6,13-14H,7-10,17H2,1H3
InChIKeyHLSZGTZIPSZKNM-UHFFFAOYSA-N
MW332.36 g/mol
LogP0.64
Rot. Bonds4

About N-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide

N-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide (PubChem CID 140620393) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is N-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide.

Molecular Properties

Compound NameN-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
PubChem CID140620393
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC NameN-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
SMILESCC(=O)N(N)C(=O)C1CCC2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C16H20N4O4/c1-11(21)19(17)15(22)14-8-7-13-9-18(14)16(23)20(13)24-10-12-5-3-2-4-6-12/h2-6,13-14H,7-10,17H2,1H3
InChIKeyHLSZGTZIPSZKNM-UHFFFAOYSA-N
XLogP0.64
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 89169654
tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67979908
(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
(2R,5R)-N'-methylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694033
[2-[acetyl(amino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140934814
N'-(cyclopentanecarbonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 123709095
(2S,5R)-N'-butanoyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 135242970
2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]benzamide
CID 170348807
(2S,5R)-7-oxo-6-phenylmethoxy-N-(1-prop-1-en-2-ylpiperidin-4-yl)oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 158117600
(2S,5R)-N'-cyclopropylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 172722004
tert-butyl-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamic acid
CID 118073947

Frequently Asked Questions

What is the IUPAC name of N-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide?
The IUPAC name of N-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide (CID 140620393) is N-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide.
What is the SMILES notation for N-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide?
The canonical SMILES for N-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide is CC(=O)N(N)C(=O)C1CCC2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of N-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide?
The InChIKey is HLSZGTZIPSZKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-11(21)19(17)15(22)14-8-7-13-9-18(14)16(23)20(13)24-10-12-5-3-2-4-6-12/h2-6,13-14H,7-10,17H2,1H3.
What are the key properties of N-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide?
N-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide has a molecular weight of 332.36 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide is sourced from PubChem (CID 140620393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).