5-tert-butyl-4-methyl-1,2-oxazole-3-carboxylate

C9H12NO3- — CID 56924170

IUPAC5-tert-butyl-4-methyl-1,2-oxazole-3-carboxylate
SMILESCc1c(C(=O)[O-])noc1C(C)(C)C
InChIInChI=1S/C9H13NO3/c1-5-6(8(11)12)10-13-7(5)9(2,3)4/h1-4H3,(H,11,12)/p-1
InChIKeyRMVVSRPGUCZBTG-UHFFFAOYSA-M
MW182.20 g/mol
LogP0.64
Rot. Bonds1

About 5-tert-butyl-4-methyl-1,2-oxazole-3-carboxylate

5-tert-butyl-4-methyl-1,2-oxazole-3-carboxylate (PubChem CID 56924170) has the molecular formula C9H12NO3- and a molecular weight of 182.20 g/mol. Its IUPAC name is 5-tert-butyl-4-methyl-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Name5-tert-butyl-4-methyl-1,2-oxazole-3-carboxylate
PubChem CID56924170
Molecular FormulaC9H12NO3-
Molecular Weight182.20 g/mol
Exact Mass182.08
IUPAC Name5-tert-butyl-4-methyl-1,2-oxazole-3-carboxylate
SMILESCc1c(C(=O)[O-])noc1C(C)(C)C
InChIInChI=1S/C9H13NO3/c1-5-6(8(11)12)10-13-7(5)9(2,3)4/h1-4H3,(H,11,12)/p-1
InChIKeyRMVVSRPGUCZBTG-UHFFFAOYSA-M
XLogP0.64
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-methyl-1,2-oxazole-3-carboxylate?
The IUPAC name of 5-tert-butyl-4-methyl-1,2-oxazole-3-carboxylate (CID 56924170) is 5-tert-butyl-4-methyl-1,2-oxazole-3-carboxylate.
What is the SMILES notation for 5-tert-butyl-4-methyl-1,2-oxazole-3-carboxylate?
The canonical SMILES for 5-tert-butyl-4-methyl-1,2-oxazole-3-carboxylate is Cc1c(C(=O)[O-])noc1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-4-methyl-1,2-oxazole-3-carboxylate?
The InChIKey is RMVVSRPGUCZBTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13NO3/c1-5-6(8(11)12)10-13-7(5)9(2,3)4/h1-4H3,(H,11,12)/p-1.
What are the key properties of 5-tert-butyl-4-methyl-1,2-oxazole-3-carboxylate?
5-tert-butyl-4-methyl-1,2-oxazole-3-carboxylate has a molecular weight of 182.20 g/mol, XLogP of 0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-methyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 56924170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).