4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-5-carboxylic acid

C15H20N4O4 — CID 72889988

IUPAC4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-5-carboxylic acid
SMILESCOCCN1C(=O)[C@H]2CC[C@@H]1CN(c1ncncc1C(=O)O)C2
InChIInChI=1S/C15H20N4O4/c1-23-5-4-19-11-3-2-10(14(19)20)7-18(8-11)13-12(15(21)22)6-16-9-17-13/h6,9-11H,2-5,7-8H2,1H3,(H,21,22)/t10-,11+/m0/s1
InChIKeyRSVJXKNEYJXZEQ-WDEREUQCSA-N
MW320.35 g/mol
LogP0.25
Rot. Bonds5

About 4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-5-carboxylic acid

4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-5-carboxylic acid (PubChem CID 72889988) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is 4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-5-carboxylic acid
PubChem CID72889988
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Name4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-5-carboxylic acid
SMILESCOCCN1C(=O)[C@H]2CC[C@@H]1CN(c1ncncc1C(=O)O)C2
InChIInChI=1S/C15H20N4O4/c1-23-5-4-19-11-3-2-10(14(19)20)7-18(8-11)13-12(15(21)22)6-16-9-17-13/h6,9-11H,2-5,7-8H2,1H3,(H,21,22)/t10-,11+/m0/s1
InChIKeyRSVJXKNEYJXZEQ-WDEREUQCSA-N
XLogP0.25
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-5-carboxylic acid (CID 72889988) is 4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-5-carboxylic acid is COCCN1C(=O)[C@H]2CC[C@@H]1CN(c1ncncc1C(=O)O)C2.
What is the InChIKey of 4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-5-carboxylic acid?
The InChIKey is RSVJXKNEYJXZEQ-WDEREUQCSA-N. The full InChI is InChI=1S/C15H20N4O4/c1-23-5-4-19-11-3-2-10(14(19)20)7-18(8-11)13-12(15(21)22)6-16-9-17-13/h6,9-11H,2-5,7-8H2,1H3,(H,21,22)/t10-,11+/m0/s1.
What are the key properties of 4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-5-carboxylic acid?
4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-5-carboxylic acid has a molecular weight of 320.35 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 72889988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).