(5R)-5-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid

C11H15NO3 — CID 124512583

IUPAC(5R)-5-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
SMILESCC(C)[C@@H]1CCc2onc(C(=O)O)c2C1
InChIInChI=1S/C11H15NO3/c1-6(2)7-3-4-9-8(5-7)10(11(13)14)12-15-9/h6-7H,3-5H2,1-2H3,(H,13,14)/t7-/m1/s1
InChIKeyDPWRQDMHFBXKSI-SSDOTTSWSA-N
MW209.24 g/mol
LogP2.13
Rot. Bonds2

About (5R)-5-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid

(5R)-5-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid (PubChem CID 124512583) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is (5R)-5-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid.

Molecular Properties

Compound Name(5R)-5-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
PubChem CID124512583
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name(5R)-5-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
SMILESCC(C)[C@@H]1CCc2onc(C(=O)O)c2C1
InChIInChI=1S/C11H15NO3/c1-6(2)7-3-4-9-8(5-7)10(11(13)14)12-15-9/h6-7H,3-5H2,1-2H3,(H,13,14)/t7-/m1/s1
InChIKeyDPWRQDMHFBXKSI-SSDOTTSWSA-N
XLogP2.13
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid?
The IUPAC name of (5R)-5-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid (CID 124512583) is (5R)-5-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid.
What is the SMILES notation for (5R)-5-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid?
The canonical SMILES for (5R)-5-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid is CC(C)[C@@H]1CCc2onc(C(=O)O)c2C1.
What is the InChIKey of (5R)-5-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid?
The InChIKey is DPWRQDMHFBXKSI-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H15NO3/c1-6(2)7-3-4-9-8(5-7)10(11(13)14)12-15-9/h6-7H,3-5H2,1-2H3,(H,13,14)/t7-/m1/s1.
What are the key properties of (5R)-5-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid?
(5R)-5-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid has a molecular weight of 209.24 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid is sourced from PubChem (CID 124512583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).