(5R)-5-(1H-indol-3-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C13H12N2O3 — CID 58537717

IUPAC(5R)-5-(1H-indol-3-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)C1=NO[C@H](Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C13H12N2O3/c16-13(17)12-6-9(18-15-12)5-8-7-14-11-4-2-1-3-10(8)11/h1-4,7,9,14H,5-6H2,(H,16,17)/t9-/m1/s1
InChIKeyMRQNHMXFUUKCDX-SECBINFHSA-N
MW244.25 g/mol
LogP1.94
Rot. Bonds3

About (5R)-5-(1H-indol-3-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid

(5R)-5-(1H-indol-3-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 58537717) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is (5R)-5-(1H-indol-3-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name(5R)-5-(1H-indol-3-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID58537717
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name(5R)-5-(1H-indol-3-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)C1=NO[C@H](Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C13H12N2O3/c16-13(17)12-6-9(18-15-12)5-8-7-14-11-4-2-1-3-10(8)11/h1-4,7,9,14H,5-6H2,(H,16,17)/t9-/m1/s1
InChIKeyMRQNHMXFUUKCDX-SECBINFHSA-N
XLogP1.94
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-5-(1H-indol-3-ylmethyl)-5-methyl-4H-1,2-oxazole-3-carboxylic acid
CID 163460349
6,7-dihydroxy-1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 121305510
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1H-indol-3-yl)acetate
CID 18335849
tert-butyl 2-[(2S)-2-(1H-indol-3-ylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate
CID 45101141
CID 87710053
CID 87710053
2-(1H-indol-3-yl)acetic acid;2-(1H-indol-3-yl)ethanol
CID 157231418
[2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-phenylmethanone
CID 113086415
benzyl N-[1-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 44608977
3-ethyl-1H-indole;1H-pyrazole-5-carboxylic acid
CID 157088032
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(1H-indol-3-yl)acetamide
CID 47026499
tert-butyl 4-[2-(1H-indol-3-yl)ethyl]piperazine-1-carboxylate
CID 50999126
1-(1H-indol-3-yl)but-3-yn-2-one
CID 175799304

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(1H-indol-3-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of (5R)-5-(1H-indol-3-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 58537717) is (5R)-5-(1H-indol-3-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for (5R)-5-(1H-indol-3-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for (5R)-5-(1H-indol-3-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is O=C(O)C1=NO[C@H](Cc2c[nH]c3ccccc23)C1.
What is the InChIKey of (5R)-5-(1H-indol-3-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is MRQNHMXFUUKCDX-SECBINFHSA-N. The full InChI is InChI=1S/C13H12N2O3/c16-13(17)12-6-9(18-15-12)5-8-7-14-11-4-2-1-3-10(8)11/h1-4,7,9,14H,5-6H2,(H,16,17)/t9-/m1/s1.
What are the key properties of (5R)-5-(1H-indol-3-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
(5R)-5-(1H-indol-3-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 244.25 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(1H-indol-3-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 58537717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).