(1S,5R,7R)-4-oxo-3-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid

C12H11NO5 — CID 71747890

IUPAC(1S,5R,7R)-4-oxo-3-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
SMILESO=C(O)[C@@H]1O[C@H]2O[C@H]1CN(c1ccccc1)C2=O
InChIInChI=1S/C12H11NO5/c14-10-12-17-8(9(18-12)11(15)16)6-13(10)7-4-2-1-3-5-7/h1-5,8-9,12H,6H2,(H,15,16)/t8-,9+,12+/m0/s1
InChIKeyYVKCBRSFXUQYTK-YGOYTEALSA-N
MW249.22 g/mol
LogP0.23
Rot. Bonds2

About (1S,5R,7R)-4-oxo-3-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid

(1S,5R,7R)-4-oxo-3-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid (PubChem CID 71747890) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is (1S,5R,7R)-4-oxo-3-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid.

Molecular Properties

Compound Name(1S,5R,7R)-4-oxo-3-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
PubChem CID71747890
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name(1S,5R,7R)-4-oxo-3-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
SMILESO=C(O)[C@@H]1O[C@H]2O[C@H]1CN(c1ccccc1)C2=O
InChIInChI=1S/C12H11NO5/c14-10-12-17-8(9(18-12)11(15)16)6-13(10)7-4-2-1-3-5-7/h1-5,8-9,12H,6H2,(H,15,16)/t8-,9+,12+/m0/s1
InChIKeyYVKCBRSFXUQYTK-YGOYTEALSA-N
XLogP0.23
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,5R,7R)-4-oxo-3-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid with MolForge

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Related Compounds

2-oxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009749
3-phenyl-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
CID 84771045
(3S,4S)-4-amino-5-oxo-1-phenylpyrrolidine-3-carboxylic acid
CID 167011785
6-(hydroxymethyl)-3-phenyl-3-azabicyclo[3.1.0]hexan-2-one
CID 115009727
3-(2-oxo-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzoic acid
CID 84795873
(3R,4S)-3-chloro-4-methyl-1-phenylpyrrolidin-2-one
CID 14417049
(3E)-3-(2-oxopropylidene)-1-phenylpyrrolidin-2-one
CID 14611436
(4S)-1,4-diphenylimidazolidin-2-one
CID 163207794
3-(3-fluorophenyl)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009751
(3R,4S)-4-[(4-chlorobenzoyl)amino]-5-oxo-1-phenylpyrrolidine-3-carboxylic acid
CID 67793964
7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 175908136
(3R,4R)-4-[(4-chlorobenzoyl)amino]-5-oxo-1-phenylpyrrolidine-3-carboxylic acid
CID 67794242

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-4-oxo-3-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The IUPAC name of (1S,5R,7R)-4-oxo-3-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid (CID 71747890) is (1S,5R,7R)-4-oxo-3-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid.
What is the SMILES notation for (1S,5R,7R)-4-oxo-3-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The canonical SMILES for (1S,5R,7R)-4-oxo-3-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid is O=C(O)[C@@H]1O[C@H]2O[C@H]1CN(c1ccccc1)C2=O.
What is the InChIKey of (1S,5R,7R)-4-oxo-3-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The InChIKey is YVKCBRSFXUQYTK-YGOYTEALSA-N. The full InChI is InChI=1S/C12H11NO5/c14-10-12-17-8(9(18-12)11(15)16)6-13(10)7-4-2-1-3-5-7/h1-5,8-9,12H,6H2,(H,15,16)/t8-,9+,12+/m0/s1.
What are the key properties of (1S,5R,7R)-4-oxo-3-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
(1S,5R,7R)-4-oxo-3-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid has a molecular weight of 249.22 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-4-oxo-3-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid is sourced from PubChem (CID 71747890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).