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

C10H13NO3 — CID 124512582

IUPAC(4S,6R)-4,6-dimethyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
SMILESC[C@H]1Cc2onc(C(=O)O)c2[C@@H](C)C1
InChIInChI=1S/C10H13NO3/c1-5-3-6(2)8-7(4-5)14-11-9(8)10(12)13/h5-6H,3-4H2,1-2H3,(H,12,13)/t5-,6+/m1/s1
InChIKeyZWUBATBRTGNLTE-RITPCOANSA-N
MW195.22 g/mol
LogP2.06
Rot. Bonds1

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

(4S,6R)-4,6-dimethyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid (PubChem CID 124512582) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is (4S,6R)-4,6-dimethyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid.

Molecular Properties

Compound Name(4S,6R)-4,6-dimethyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
PubChem CID124512582
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name(4S,6R)-4,6-dimethyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
SMILESC[C@H]1Cc2onc(C(=O)O)c2[C@@H](C)C1
InChIInChI=1S/C10H13NO3/c1-5-3-6(2)8-7(4-5)14-11-9(8)10(12)13/h5-6H,3-4H2,1-2H3,(H,12,13)/t5-,6+/m1/s1
InChIKeyZWUBATBRTGNLTE-RITPCOANSA-N
XLogP2.06
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4,6-dimethyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid?
The IUPAC name of (4S,6R)-4,6-dimethyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid (CID 124512582) is (4S,6R)-4,6-dimethyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid.
What is the SMILES notation for (4S,6R)-4,6-dimethyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid?
The canonical SMILES for (4S,6R)-4,6-dimethyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid is C[C@H]1Cc2onc(C(=O)O)c2[C@@H](C)C1.
What is the InChIKey of (4S,6R)-4,6-dimethyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid?
The InChIKey is ZWUBATBRTGNLTE-RITPCOANSA-N. The full InChI is InChI=1S/C10H13NO3/c1-5-3-6(2)8-7(4-5)14-11-9(8)10(12)13/h5-6H,3-4H2,1-2H3,(H,12,13)/t5-,6+/m1/s1.
What are the key properties of (4S,6R)-4,6-dimethyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid?
(4S,6R)-4,6-dimethyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid has a molecular weight of 195.22 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4,6-dimethyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid is sourced from PubChem (CID 124512582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).