4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoic acid

C13H24N2O3 — CID 66369794

IUPAC4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoic acid
SMILESCCCNC(CCN1CC2CCC(C1)O2)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-2-6-14-12(13(16)17)5-7-15-8-10-3-4-11(9-15)18-10/h10-12,14H,2-9H2,1H3,(H,16,17)
InChIKeyZAWJMHUKBYEKFO-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.69
Rot. Bonds7

About 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoic acid

4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoic acid (PubChem CID 66369794) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoic acid.

Molecular Properties

Compound Name4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoic acid
PubChem CID66369794
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoic acid
SMILESCCCNC(CCN1CC2CCC(C1)O2)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-2-6-14-12(13(16)17)5-7-15-8-10-3-4-11(9-15)18-10/h10-12,14H,2-9H2,1H3,(H,16,17)
InChIKeyZAWJMHUKBYEKFO-UHFFFAOYSA-N
XLogP0.69
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoic acid with MolForge

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Related Compounds

4-(1-oxo-1,4-thiazinan-4-yl)-2-(propylamino)butanoic acid
CID 55144124
4-(1,4-oxazepan-4-yl)-2-(propylamino)butanoic acid
CID 55142794
2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid
CID 63054187
ethyl 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(propylamino)butanoate
CID 104960241
2-acetamido-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid
CID 66392329
3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)propanoic acid
CID 66370778
4-(3-azaspiro[5.5]undecan-3-yl)-2-(propylamino)butanoic acid
CID 63055078
2-(cyclopropylamino)-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid
CID 66372148
4-[methyl-(1-methylpiperidin-4-yl)amino]-2-(propylamino)butanoic acid
CID 55144677
N-[1-cyclopentyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]propan-1-amine
CID 104746643
2-(ethylamino)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanenitrile
CID 66371946
(2S)-4-hydroxy-2-(propylamino)butanoic acid;sulfuric acid
CID 172821173

Frequently Asked Questions

What is the IUPAC name of 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoic acid?
The IUPAC name of 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoic acid (CID 66369794) is 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoic acid.
What is the SMILES notation for 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoic acid?
The canonical SMILES for 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoic acid is CCCNC(CCN1CC2CCC(C1)O2)C(=O)O.
What is the InChIKey of 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoic acid?
The InChIKey is ZAWJMHUKBYEKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-2-6-14-12(13(16)17)5-7-15-8-10-3-4-11(9-15)18-10/h10-12,14H,2-9H2,1H3,(H,16,17).
What are the key properties of 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoic acid?
4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoic acid has a molecular weight of 256.35 g/mol, XLogP of 0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoic acid is sourced from PubChem (CID 66369794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).