(2R,5S)-3-methoxy-7-oxo-1-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid

C9H11NO4 — CID 131858045

IUPAC(2R,5S)-3-methoxy-7-oxo-1-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid
SMILESCOC1=C[C@@H]2CC(=O)N(C2)[C@H]1C(=O)O
InChIInChI=1S/C9H11NO4/c1-14-6-2-5-3-7(11)10(4-5)8(6)9(12)13/h2,5,8H,3-4H2,1H3,(H,12,13)/t5-,8-/m1/s1
InChIKeyXLFKJYGNAHLAQB-SVGQVSJJSA-N
MW197.19 g/mol
LogP-0.17
Rot. Bonds2

About (2R,5S)-3-methoxy-7-oxo-1-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid

(2R,5S)-3-methoxy-7-oxo-1-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid (PubChem CID 131858045) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is (2R,5S)-3-methoxy-7-oxo-1-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-3-methoxy-7-oxo-1-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid
PubChem CID131858045
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name(2R,5S)-3-methoxy-7-oxo-1-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid
SMILESCOC1=C[C@@H]2CC(=O)N(C2)[C@H]1C(=O)O
InChIInChI=1S/C9H11NO4/c1-14-6-2-5-3-7(11)10(4-5)8(6)9(12)13/h2,5,8H,3-4H2,1H3,(H,12,13)/t5-,8-/m1/s1
InChIKeyXLFKJYGNAHLAQB-SVGQVSJJSA-N
XLogP-0.17
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2941796
1-(4-methoxy-2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 82501256
1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690850
(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378519
1-(3,5-difluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690835
1-(2-methoxycyclopentyl)-5-oxopyrrolidine-3-carboxylic acid
CID 62086742
1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 46779179
methyl 1-(2-methoxypyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate
CID 168693538
(3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 735284
(3S)-1-(3-amino-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94075961
1-(4-methoxy-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 54964606
1-(1-methoxy-2-methyl-1-oxopropan-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 82680909

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-3-methoxy-7-oxo-1-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid?
The IUPAC name of (2R,5S)-3-methoxy-7-oxo-1-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid (CID 131858045) is (2R,5S)-3-methoxy-7-oxo-1-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-3-methoxy-7-oxo-1-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid?
The canonical SMILES for (2R,5S)-3-methoxy-7-oxo-1-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid is COC1=C[C@@H]2CC(=O)N(C2)[C@H]1C(=O)O.
What is the InChIKey of (2R,5S)-3-methoxy-7-oxo-1-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid?
The InChIKey is XLFKJYGNAHLAQB-SVGQVSJJSA-N. The full InChI is InChI=1S/C9H11NO4/c1-14-6-2-5-3-7(11)10(4-5)8(6)9(12)13/h2,5,8H,3-4H2,1H3,(H,12,13)/t5-,8-/m1/s1.
What are the key properties of (2R,5S)-3-methoxy-7-oxo-1-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid?
(2R,5S)-3-methoxy-7-oxo-1-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid has a molecular weight of 197.19 g/mol, XLogP of -0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-3-methoxy-7-oxo-1-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid is sourced from PubChem (CID 131858045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).