4-[(1R,5R)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-oxobutanoic acid

C13H20N2O4 — CID 98119877

IUPAC4-[(1R,5R)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-oxobutanoic acid
SMILESC[C@@]12CNC[C@](C)(CN(C(=O)CCC(=O)O)C1)C2=O
InChIInChI=1S/C13H20N2O4/c1-12-5-14-6-13(2,11(12)19)8-15(7-12)9(16)3-4-10(17)18/h14H,3-8H2,1-2H3,(H,17,18)/t12-,13-/m1/s1
InChIKeyLUMFCIYHMZIEFB-CHWSQXEVSA-N
MW268.31 g/mol
LogP-0.12
Rot. Bonds3

About 4-[(1R,5R)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-oxobutanoic acid

4-[(1R,5R)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-oxobutanoic acid (PubChem CID 98119877) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-[(1R,5R)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(1R,5R)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-oxobutanoic acid
PubChem CID98119877
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name4-[(1R,5R)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-oxobutanoic acid
SMILESC[C@@]12CNC[C@](C)(CN(C(=O)CCC(=O)O)C1)C2=O
InChIInChI=1S/C13H20N2O4/c1-12-5-14-6-13(2,11(12)19)8-15(7-12)9(16)3-4-10(17)18/h14H,3-8H2,1-2H3,(H,17,18)/t12-,13-/m1/s1
InChIKeyLUMFCIYHMZIEFB-CHWSQXEVSA-N
XLogP-0.12
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1R,5R)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

4-(3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid
CID 66083698
3,7-bis(2-bromoacetyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 1097137
(1R,5S)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carbaldehyde
CID 38999805
4-(2,2-dimethylthiomorpholin-4-yl)-4-oxobutanoic acid
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CID 1132886
10-[2-[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acridin-9-one
CID 154866339
4-[2-methyl-2-(methylcarbamoyl)morpholin-4-yl]-4-oxobutanoic acid
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5-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-5-oxopentanoic acid
CID 107214631
4-(2-ethyl-3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid
CID 66067143
4-(4-formylpiperidin-1-yl)-4-oxobutanoic acid
CID 87582095
4-(4-carbamoylpiperidin-1-yl)-4-oxobutanoic acid
CID 2826389
azetidin-3-ol;butanedioic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5R)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(1R,5R)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-oxobutanoic acid (CID 98119877) is 4-[(1R,5R)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(1R,5R)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(1R,5R)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-oxobutanoic acid is C[C@@]12CNC[C@](C)(CN(C(=O)CCC(=O)O)C1)C2=O.
What is the InChIKey of 4-[(1R,5R)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-oxobutanoic acid?
The InChIKey is LUMFCIYHMZIEFB-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-12-5-14-6-13(2,11(12)19)8-15(7-12)9(16)3-4-10(17)18/h14H,3-8H2,1-2H3,(H,17,18)/t12-,13-/m1/s1.
What are the key properties of 4-[(1R,5R)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-oxobutanoic acid?
4-[(1R,5R)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-oxobutanoic acid has a molecular weight of 268.31 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5R)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 98119877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).