3-(1H-indol-3-yl)-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid

C15H16N2O4 — CID 79690015

IUPAC3-(1H-indol-3-yl)-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccccc12)N1CCCOC1=O
InChIInChI=1S/C15H16N2O4/c18-14(19)13(17-6-3-7-21-15(17)20)8-10-9-16-12-5-2-1-4-11(10)12/h1-2,4-5,9,13,16H,3,6-8H2,(H,18,19)
InChIKeyBYSKRSLQXIMYIV-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.01
Rot. Bonds4

About 3-(1H-indol-3-yl)-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid

3-(1H-indol-3-yl)-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid (PubChem CID 79690015) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid
PubChem CID79690015
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name3-(1H-indol-3-yl)-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccccc12)N1CCCOC1=O
InChIInChI=1S/C15H16N2O4/c18-14(19)13(17-6-3-7-21-15(17)20)8-10-9-16-12-5-2-1-4-11(10)12/h1-2,4-5,9,13,16H,3,6-8H2,(H,18,19)
InChIKeyBYSKRSLQXIMYIV-UHFFFAOYSA-N
XLogP2.01
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoic acid
CID 6589729
2-(1,3-dioxo-5,6-dihydroisoindol-2-yl)-3-(1H-indol-3-yl)propanoic acid
CID 57369710
2-(2-azaspiro[3.3]heptan-2-yl)-3-(1H-indol-3-yl)propanoic acid
CID 79690006
2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoic acid
CID 3746850
(2S)-2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-(1H-indol-3-yl)propanoic acid
CID 129369185
2-[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 16752637
(2S)-2-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)-3-(1H-indol-3-yl)propanoic acid
CID 129369187
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
3-(1H-indol-3-yl)-2-(3-propylazetidin-1-yl)propanoic acid
CID 79690011
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]-oxidoazanium
CID 141482049

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid (CID 79690015) is 3-(1H-indol-3-yl)-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid is O=C(O)C(Cc1c[nH]c2ccccc12)N1CCCOC1=O.
What is the InChIKey of 3-(1H-indol-3-yl)-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid?
The InChIKey is BYSKRSLQXIMYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c18-14(19)13(17-6-3-7-21-15(17)20)8-10-9-16-12-5-2-1-4-11(10)12/h1-2,4-5,9,13,16H,3,6-8H2,(H,18,19).
What are the key properties of 3-(1H-indol-3-yl)-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid?
3-(1H-indol-3-yl)-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid has a molecular weight of 288.30 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid is sourced from PubChem (CID 79690015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).