3-[(2S)-1-hydroxypropan-2-yl]-3-azabicyclo[3.2.1]octane-2,4-dione

C10H15NO3 — CID 103552317

IUPAC3-[(2S)-1-hydroxypropan-2-yl]-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESC[C@@H](CO)N1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C10H15NO3/c1-6(5-12)11-9(13)7-2-3-8(4-7)10(11)14/h6-8,12H,2-5H2,1H3/t6-,7?,8?/m0/s1
InChIKeyPYHGQAFSWOLVMV-KKMMWDRVSA-N
MW197.23 g/mol
LogP0.15
Rot. Bonds2

About 3-[(2S)-1-hydroxypropan-2-yl]-3-azabicyclo[3.2.1]octane-2,4-dione

3-[(2S)-1-hydroxypropan-2-yl]-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 103552317) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 3-[(2S)-1-hydroxypropan-2-yl]-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[(2S)-1-hydroxypropan-2-yl]-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID103552317
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name3-[(2S)-1-hydroxypropan-2-yl]-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESC[C@@H](CO)N1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C10H15NO3/c1-6(5-12)11-9(13)7-2-3-8(4-7)10(11)14/h6-8,12H,2-5H2,1H3/t6-,7?,8?/m0/s1
InChIKeyPYHGQAFSWOLVMV-KKMMWDRVSA-N
XLogP0.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 106353562
3-(2,3-dihydroxypropyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552325
3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 103551565
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanoic acid
CID 103551477
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 103551429
4-[(2R)-1-hydroxypropan-2-yl]thiomorpholine-3,5-dione
CID 104570938
3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)pentanenitrile
CID 103551858
3-[1-(hydroxymethyl)cyclopropyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552347
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-methoxy-5-oxopentanoic acid
CID 103551568
3-(1-hydroxy-2-methylbutan-2-yl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552302
3-(2-aminobutyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103549504
4-hydroxy-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione
CID 18347836

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-hydroxypropan-2-yl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[(2S)-1-hydroxypropan-2-yl]-3-azabicyclo[3.2.1]octane-2,4-dione (CID 103552317) is 3-[(2S)-1-hydroxypropan-2-yl]-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[(2S)-1-hydroxypropan-2-yl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[(2S)-1-hydroxypropan-2-yl]-3-azabicyclo[3.2.1]octane-2,4-dione is C[C@@H](CO)N1C(=O)C2CCC(C2)C1=O.
What is the InChIKey of 3-[(2S)-1-hydroxypropan-2-yl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is PYHGQAFSWOLVMV-KKMMWDRVSA-N. The full InChI is InChI=1S/C10H15NO3/c1-6(5-12)11-9(13)7-2-3-8(4-7)10(11)14/h6-8,12H,2-5H2,1H3/t6-,7?,8?/m0/s1.
What are the key properties of 3-[(2S)-1-hydroxypropan-2-yl]-3-azabicyclo[3.2.1]octane-2,4-dione?
3-[(2S)-1-hydroxypropan-2-yl]-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 197.23 g/mol, XLogP of 0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-hydroxypropan-2-yl]-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 103552317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).