3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)propanoic acid

C12H22N2O3 — CID 66370778

IUPAC3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)NC(CN1CC2CCC(C1)O2)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-8(2)13-11(12(15)16)7-14-5-9-3-4-10(6-14)17-9/h8-11,13H,3-7H2,1-2H3,(H,15,16)
InChIKeyKXSZIEDKVMYKIT-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.30
Rot. Bonds5

About 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)propanoic acid

3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)propanoic acid (PubChem CID 66370778) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)propanoic acid
PubChem CID66370778
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)NC(CN1CC2CCC(C1)O2)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-8(2)13-11(12(15)16)7-14-5-9-3-4-10(6-14)17-9/h8-11,13H,3-7H2,1-2H3,(H,15,16)
InChIKeyKXSZIEDKVMYKIT-UHFFFAOYSA-N
XLogP0.30
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)propanoic acid with MolForge

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Related Compounds

2-acetamido-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid
CID 66392329
2-(cyclopropylamino)-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid
CID 66372148
2-(methylamino)-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 66370776
3-(3,4-dimethylpiperazin-1-yl)-2-(propan-2-ylamino)propanoic acid
CID 55217366
4-(2,6-dimethylmorpholin-4-yl)-2-(propan-2-ylamino)butanoic acid
CID 63028379
4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoic acid
CID 66369794
3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(methylamino)propanoic acid
CID 104960300
2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
CID 62967934
N-methyl-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-2-amine
CID 66391503
2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)butanoic acid
CID 80541178
4-(azocan-1-yl)-2-(propan-2-ylamino)butanoic acid
CID 63030294
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(propan-2-ylamino)propanoic acid
CID 64835516

Frequently Asked Questions

What is the IUPAC name of 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)propanoic acid?
The IUPAC name of 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)propanoic acid (CID 66370778) is 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)propanoic acid?
The canonical SMILES for 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)propanoic acid is CC(C)NC(CN1CC2CCC(C1)O2)C(=O)O.
What is the InChIKey of 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)propanoic acid?
The InChIKey is KXSZIEDKVMYKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-8(2)13-11(12(15)16)7-14-5-9-3-4-10(6-14)17-9/h8-11,13H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)propanoic acid?
3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)propanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 66370778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).