4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,3-dimethyl-4-oxobutanoic acid

C13H21NO4 — CID 103498445

IUPAC4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C13H21NO4/c1-7(8(2)13(17)18)12(16)14-9-3-4-10(14)6-11(15)5-9/h7-11,15H,3-6H2,1-2H3,(H,17,18)
InChIKeyHQSZJHJVAZMWQB-UHFFFAOYSA-N
MW255.31 g/mol
LogP0.86
Rot. Bonds3

About 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,3-dimethyl-4-oxobutanoic acid

4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103498445) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103498445
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C13H21NO4/c1-7(8(2)13(17)18)12(16)14-9-3-4-10(14)6-11(15)5-9/h7-11,15H,3-6H2,1-2H3,(H,17,18)
InChIKeyHQSZJHJVAZMWQB-UHFFFAOYSA-N
XLogP0.86
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,3-dimethyl-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-3-oxopropanoic acid
CID 114898469
2-bromo-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 107905266
2-chloro-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 63769060
2-ethyl-1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one
CID 134454435
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methoxypropan-1-one
CID 115635293
1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpentan-1-one
CID 134454469
(2R)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-3-methylbutanoic acid
CID 79010368
(2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methylpentanoic acid
CID 63768250
1-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-diphenylethanone
CID 98176888
N-ethyl-3-hydroxy-N-methyl-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 79160645
(2R)-2-amino-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-phenylethanone
CID 55237223
4-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-propan-2-ylamino]butanoic acid
CID 63770540

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,3-dimethyl-4-oxobutanoic acid (CID 103498445) is 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,3-dimethyl-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)N1C2CCC1CC(O)C2.
What is the InChIKey of 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is HQSZJHJVAZMWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-7(8(2)13(17)18)12(16)14-9-3-4-10(14)6-11(15)5-9/h7-11,15H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,3-dimethyl-4-oxobutanoic acid?
4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 255.31 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103498445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).