ethane;methyl formate;6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one

C17H26N2O4 — CID 144936982

IUPACethane;methyl formate;6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESCC.COC=O.O=C1N2CCCC(C2)N1OCc1ccccc1
InChIInChI=1S/C13H16N2O2.C2H4O2.C2H6/c16-13-14-8-4-7-12(9-14)15(13)17-10-11-5-2-1-3-6-11;1-4-2-3;1-2/h1-3,5-6,12H,4,7-10H2;2H,1H3;1-2H3
InChIKeyUUKDQKGCUJMBJV-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.83
Rot. Bonds4

About ethane;methyl formate;6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one

ethane;methyl formate;6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 144936982) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is ethane;methyl formate;6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Nameethane;methyl formate;6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID144936982
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Nameethane;methyl formate;6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESCC.COC=O.O=C1N2CCCC(C2)N1OCc1ccccc1
InChIInChI=1S/C13H16N2O2.C2H4O2.C2H6/c16-13-14-8-4-7-12(9-14)15(13)17-10-11-5-2-1-3-6-11;1-4-2-3;1-2/h1-3,5-6,12H,4,7-10H2;2H,1H3;1-2H3
InChIKeyUUKDQKGCUJMBJV-UHFFFAOYSA-N
XLogP2.83
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(6R)-5-ethyl-7-phenylmethoxy-1,7-diazabicyclo[4.2.1]nonan-8-one
CID 155352649
methyl formate;10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one
CID 142470615
(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 89169654
N'-(cyclopentanecarbonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 123709095
2-(nitrosomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 123345462
(5R)-2,2-dibenzyl-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 175037705
(2S,5R)-2-(dichloromethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146346776
(2S,5R)-N-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 159513179
(2S)-2-[(4R)-4-methyl-2-oxo-3-phenylmethoxyimidazolidin-1-yl]propanoic acid
CID 89169658
benzyl 2-oxo-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate
CID 130759567
(4R)-4-methyl-1-phenylmethoxyazetidin-2-one
CID 16752815
(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 ethane;methyl formate;6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of ethane;methyl formate;6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one (CID 144936982) is ethane;methyl formate;6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for ethane;methyl formate;6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for ethane;methyl formate;6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one is CC.COC=O.O=C1N2CCCC(C2)N1OCc1ccccc1.
What is the InChIKey of ethane;methyl formate;6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is UUKDQKGCUJMBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2.C2H4O2.C2H6/c16-13-14-8-4-7-12(9-14)15(13)17-10-11-5-2-1-3-6-11;1-4-2-3;1-2/h1-3,5-6,12H,4,7-10H2;2H,1H3;1-2H3.
What are the key properties of ethane;methyl formate;6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
ethane;methyl formate;6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 322.41 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl formate;6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 144936982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).