methyl 3-amino-5-propan-2-yl-1,2-oxazole-4-carboxylate

C8H12N2O3 — CID 105441014

IUPACmethyl 3-amino-5-propan-2-yl-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(N)noc1C(C)C
InChIInChI=1S/C8H12N2O3/c1-4(2)6-5(8(11)12-3)7(9)10-13-6/h4H,1-3H3,(H2,9,10)
InChIKeyNNBRLXQZSSBITE-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.17
Rot. Bonds2

About methyl 3-amino-5-propan-2-yl-1,2-oxazole-4-carboxylate

methyl 3-amino-5-propan-2-yl-1,2-oxazole-4-carboxylate (PubChem CID 105441014) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl 3-amino-5-propan-2-yl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-propan-2-yl-1,2-oxazole-4-carboxylate
PubChem CID105441014
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Namemethyl 3-amino-5-propan-2-yl-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(N)noc1C(C)C
InChIInChI=1S/C8H12N2O3/c1-4(2)6-5(8(11)12-3)7(9)10-13-6/h4H,1-3H3,(H2,9,10)
InChIKeyNNBRLXQZSSBITE-UHFFFAOYSA-N
XLogP1.17
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-propan-2-yl-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-amino-5-propan-2-yl-1,2-oxazole-4-carboxylate (CID 105441014) is methyl 3-amino-5-propan-2-yl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-amino-5-propan-2-yl-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-amino-5-propan-2-yl-1,2-oxazole-4-carboxylate is COC(=O)c1c(N)noc1C(C)C.
What is the InChIKey of methyl 3-amino-5-propan-2-yl-1,2-oxazole-4-carboxylate?
The InChIKey is NNBRLXQZSSBITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-4(2)6-5(8(11)12-3)7(9)10-13-6/h4H,1-3H3,(H2,9,10).
What are the key properties of methyl 3-amino-5-propan-2-yl-1,2-oxazole-4-carboxylate?
methyl 3-amino-5-propan-2-yl-1,2-oxazole-4-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-propan-2-yl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 105441014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).