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

C11H18N2O4 — CID 66392329

IUPAC2-acetamido-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid
SMILESCC(=O)NC(CN1CC2CCC(C1)O2)C(=O)O
InChIInChI=1S/C11H18N2O4/c1-7(14)12-10(11(15)16)6-13-4-8-2-3-9(5-13)17-8/h8-10H,2-6H2,1H3,(H,12,14)(H,15,16)
InChIKeyRQAFYMMKPMIXFL-UHFFFAOYSA-N
MW242.27 g/mol
LogP-0.56
Rot. Bonds4

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

2-acetamido-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid (PubChem CID 66392329) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-acetamido-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid
PubChem CID66392329
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name2-acetamido-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid
SMILESCC(=O)NC(CN1CC2CCC(C1)O2)C(=O)O
InChIInChI=1S/C11H18N2O4/c1-7(14)12-10(11(15)16)6-13-4-8-2-3-9(5-13)17-8/h8-10H,2-6H2,1H3,(H,12,14)(H,15,16)
InChIKeyRQAFYMMKPMIXFL-UHFFFAOYSA-N
XLogP-0.56
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)propanoic acid
CID 66370778
2-(cyclopropylamino)-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid
CID 66372148
2-acetamido-3-(4-methylpiperidin-1-yl)propanoic acid
CID 64581514
2-(methylamino)-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 66370776
2-acetamido-3-(4-propylpiperazin-1-yl)propanoic acid
CID 64581512
(2R)-2-acetamido-3-[[5-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid
CID 122630814
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-acetamido-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid
CID 64582929
2-acetamido-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid
CID 80720713
2-acetamido-3-(4-ethyl-4-methylpiperidin-1-yl)propanoic acid
CID 64582932
methyl 2-acetamido-3-(3,4-dimethoxypyrrolidin-1-yl)propanoate
CID 103535255

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid?
The IUPAC name of 2-acetamido-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid (CID 66392329) is 2-acetamido-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid is CC(=O)NC(CN1CC2CCC(C1)O2)C(=O)O.
What is the InChIKey of 2-acetamido-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid?
The InChIKey is RQAFYMMKPMIXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-7(14)12-10(11(15)16)6-13-4-8-2-3-9(5-13)17-8/h8-10H,2-6H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 2-acetamido-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid?
2-acetamido-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid has a molecular weight of 242.27 g/mol, XLogP of -0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid is sourced from PubChem (CID 66392329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).