3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-3-oxopropanoic acid

C11H17NO4 — CID 114898469

IUPAC3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C11H17NO4/c1-6(11(15)16)10(14)12-7-2-3-8(12)5-9(13)4-7/h6-9,13H,2-5H2,1H3,(H,15,16)
InChIKeyJEQFCROQDDVDKM-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.22
Rot. Bonds2

About 3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-3-oxopropanoic acid

3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-3-oxopropanoic acid (PubChem CID 114898469) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-3-oxopropanoic acid
PubChem CID114898469
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C11H17NO4/c1-6(11(15)16)10(14)12-7-2-3-8(12)5-9(13)4-7/h6-9,13H,2-5H2,1H3,(H,15,16)
InChIKeyJEQFCROQDDVDKM-UHFFFAOYSA-N
XLogP0.22
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,3-dimethyl-4-oxobutanoic acid
CID 103498445
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
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methoxypropan-1-one
CID 115635293
2-ethyl-1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one
CID 134454435
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
2-[butan-2-yl-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]acetic acid
CID 63769474
1-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-diphenylethanone
CID 98176888
(2R)-2-amino-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-phenylethanone
CID 55237223
(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 141143444

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-3-oxopropanoic acid (CID 114898469) is 3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)N1C2CCC1CC(O)C2.
What is the InChIKey of 3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-3-oxopropanoic acid?
The InChIKey is JEQFCROQDDVDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-6(11(15)16)10(14)12-7-2-3-8(12)5-9(13)4-7/h6-9,13H,2-5H2,1H3,(H,15,16).
What are the key properties of 3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-3-oxopropanoic acid?
3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-3-oxopropanoic acid has a molecular weight of 227.26 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114898469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).