[(1S)-1-pyridin-3-ylethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate

C14H16N2O3 — CID 95626112

IUPAC[(1S)-1-pyridin-3-ylethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCc1noc(C)c1C(=O)O[C@@H](C)c1cccnc1
InChIInChI=1S/C14H16N2O3/c1-4-12-13(10(3)19-16-12)14(17)18-9(2)11-6-5-7-15-8-11/h5-9H,4H2,1-3H3/t9-/m0/s1
InChIKeyRQRQWRQPHZIHDN-VIFPVBQESA-N
MW260.29 g/mol
LogP2.86
Rot. Bonds4

About [(1S)-1-pyridin-3-ylethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate

[(1S)-1-pyridin-3-ylethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 95626112) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is [(1S)-1-pyridin-3-ylethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[(1S)-1-pyridin-3-ylethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID95626112
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name[(1S)-1-pyridin-3-ylethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCc1noc(C)c1C(=O)O[C@@H](C)c1cccnc1
InChIInChI=1S/C14H16N2O3/c1-4-12-13(10(3)19-16-12)14(17)18-9(2)11-6-5-7-15-8-11/h5-9H,4H2,1-3H3/t9-/m0/s1
InChIKeyRQRQWRQPHZIHDN-VIFPVBQESA-N
XLogP2.86
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-pyridin-3-ylethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [(1S)-1-pyridin-3-ylethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate (CID 95626112) is [(1S)-1-pyridin-3-ylethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [(1S)-1-pyridin-3-ylethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [(1S)-1-pyridin-3-ylethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate is CCc1noc(C)c1C(=O)O[C@@H](C)c1cccnc1.
What is the InChIKey of [(1S)-1-pyridin-3-ylethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is RQRQWRQPHZIHDN-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16N2O3/c1-4-12-13(10(3)19-16-12)14(17)18-9(2)11-6-5-7-15-8-11/h5-9H,4H2,1-3H3/t9-/m0/s1.
What are the key properties of [(1S)-1-pyridin-3-ylethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
[(1S)-1-pyridin-3-ylethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-pyridin-3-ylethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 95626112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).