4-[(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]oxane-4-carboxylic acid

C13H21NO4 — CID 73440631

IUPAC4-[(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]oxane-4-carboxylic acid
SMILESCC(C)C1=NOC(CC2(C(=O)O)CCOCC2)C1
InChIInChI=1S/C13H21NO4/c1-9(2)11-7-10(18-14-11)8-13(12(15)16)3-5-17-6-4-13/h9-10H,3-8H2,1-2H3,(H,15,16)
InChIKeyWJWCVBVQJNLNDH-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.06
Rot. Bonds4

About 4-[(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]oxane-4-carboxylic acid

4-[(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]oxane-4-carboxylic acid (PubChem CID 73440631) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 4-[(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]oxane-4-carboxylic acid
PubChem CID73440631
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name4-[(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]oxane-4-carboxylic acid
SMILESCC(C)C1=NOC(CC2(C(=O)O)CCOCC2)C1
InChIInChI=1S/C13H21NO4/c1-9(2)11-7-10(18-14-11)8-13(12(15)16)3-5-17-6-4-13/h9-10H,3-8H2,1-2H3,(H,15,16)
InChIKeyWJWCVBVQJNLNDH-UHFFFAOYSA-N
XLogP2.06
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]oxane-4-carboxylic acid (CID 73440631) is 4-[(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]oxane-4-carboxylic acid is CC(C)C1=NOC(CC2(C(=O)O)CCOCC2)C1.
What is the InChIKey of 4-[(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]oxane-4-carboxylic acid?
The InChIKey is WJWCVBVQJNLNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-9(2)11-7-10(18-14-11)8-13(12(15)16)3-5-17-6-4-13/h9-10H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 4-[(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]oxane-4-carboxylic acid?
4-[(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]oxane-4-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 73440631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).