3-[(2aR,7aS)-7,7a-dihydro-2H-oxeto[2,3-b]indol-2a-yl]-2-aminopropanoic acid

C12H14N2O3 — CID 67062753

IUPAC3-[(2aR,7aS)-7,7a-dihydro-2H-oxeto[2,3-b]indol-2a-yl]-2-aminopropanoic acid
SMILESNC(C[C@@]12CO[C@@H]1Nc1ccccc12)C(=O)O
InChIInChI=1S/C12H14N2O3/c13-8(10(15)16)5-12-6-17-11(12)14-9-4-2-1-3-7(9)12/h1-4,8,11,14H,5-6,13H2,(H,15,16)/t8?,11-,12-/m0/s1
InChIKeyRQESVXWKJMKTEA-BPXMWWTQSA-N
MW234.25 g/mol
LogP0.51
Rot. Bonds3

About 3-[(2aR,7aS)-7,7a-dihydro-2H-oxeto[2,3-b]indol-2a-yl]-2-aminopropanoic acid

3-[(2aR,7aS)-7,7a-dihydro-2H-oxeto[2,3-b]indol-2a-yl]-2-aminopropanoic acid (PubChem CID 67062753) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-[(2aR,7aS)-7,7a-dihydro-2H-oxeto[2,3-b]indol-2a-yl]-2-aminopropanoic acid.

Molecular Properties

Compound Name3-[(2aR,7aS)-7,7a-dihydro-2H-oxeto[2,3-b]indol-2a-yl]-2-aminopropanoic acid
PubChem CID67062753
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name3-[(2aR,7aS)-7,7a-dihydro-2H-oxeto[2,3-b]indol-2a-yl]-2-aminopropanoic acid
SMILESNC(C[C@@]12CO[C@@H]1Nc1ccccc12)C(=O)O
InChIInChI=1S/C12H14N2O3/c13-8(10(15)16)5-12-6-17-11(12)14-9-4-2-1-3-7(9)12/h1-4,8,11,14H,5-6,13H2,(H,15,16)/t8?,11-,12-/m0/s1
InChIKeyRQESVXWKJMKTEA-BPXMWWTQSA-N
XLogP0.51
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2aR,7aS)-7,7a-dihydro-2H-oxeto[2,3-b]indol-2a-yl]-2-aminopropanoic acid?
The IUPAC name of 3-[(2aR,7aS)-7,7a-dihydro-2H-oxeto[2,3-b]indol-2a-yl]-2-aminopropanoic acid (CID 67062753) is 3-[(2aR,7aS)-7,7a-dihydro-2H-oxeto[2,3-b]indol-2a-yl]-2-aminopropanoic acid.
What is the SMILES notation for 3-[(2aR,7aS)-7,7a-dihydro-2H-oxeto[2,3-b]indol-2a-yl]-2-aminopropanoic acid?
The canonical SMILES for 3-[(2aR,7aS)-7,7a-dihydro-2H-oxeto[2,3-b]indol-2a-yl]-2-aminopropanoic acid is NC(C[C@@]12CO[C@@H]1Nc1ccccc12)C(=O)O.
What is the InChIKey of 3-[(2aR,7aS)-7,7a-dihydro-2H-oxeto[2,3-b]indol-2a-yl]-2-aminopropanoic acid?
The InChIKey is RQESVXWKJMKTEA-BPXMWWTQSA-N. The full InChI is InChI=1S/C12H14N2O3/c13-8(10(15)16)5-12-6-17-11(12)14-9-4-2-1-3-7(9)12/h1-4,8,11,14H,5-6,13H2,(H,15,16)/t8?,11-,12-/m0/s1.
What are the key properties of 3-[(2aR,7aS)-7,7a-dihydro-2H-oxeto[2,3-b]indol-2a-yl]-2-aminopropanoic acid?
3-[(2aR,7aS)-7,7a-dihydro-2H-oxeto[2,3-b]indol-2a-yl]-2-aminopropanoic acid has a molecular weight of 234.25 g/mol, XLogP of 0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2aR,7aS)-7,7a-dihydro-2H-oxeto[2,3-b]indol-2a-yl]-2-aminopropanoic acid is sourced from PubChem (CID 67062753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).