2-(nitrosomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one

C14H17N3O3 — CID 123345462

IUPAC2-(nitrosomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=NCC1CCC2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C14H17N3O3/c18-14-16-9-13(7-6-12(16)8-15-19)17(14)20-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2
InChIKeyZWAZWPNIOCGVNQ-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.15
Rot. Bonds5

About 2-(nitrosomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one

2-(nitrosomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 123345462) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-(nitrosomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name2-(nitrosomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID123345462
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-(nitrosomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=NCC1CCC2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C14H17N3O3/c18-14-16-9-13(7-6-12(16)8-15-19)17(14)20-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2
InChIKeyZWAZWPNIOCGVNQ-UHFFFAOYSA-N
XLogP2.15
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 89169654
(2S,5R)-2-(dichloromethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146346776
(2S,7R,9R)-10-phenylmethoxy-1,4,10-triazatricyclo[7.2.1.02,7]dodecane-3,11-dione
CID 134363411
(2S,5R)-N'-cyclopropylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 172722004
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
N'-(cyclopentanecarbonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 123709095
(2S,5R)-7-oxo-6-phenylmethoxy-N-propyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 166570955
(5R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 90073927
N-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 140620393
(2R,5R)-N'-methylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694033
(2S,5R)-N'-(azetidin-1-ylsulfonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432320

Frequently Asked Questions

What is the IUPAC name of 2-(nitrosomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of 2-(nitrosomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one (CID 123345462) is 2-(nitrosomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for 2-(nitrosomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for 2-(nitrosomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one is O=NCC1CCC2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of 2-(nitrosomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is ZWAZWPNIOCGVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c18-14-16-9-13(7-6-12(16)8-15-19)17(14)20-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2.
What are the key properties of 2-(nitrosomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
2-(nitrosomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 275.31 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(nitrosomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 123345462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).