ethyl (4S)-2-(1-aminoethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

C8H14N2O3 — CID 57322866

IUPACethyl (4S)-2-(1-aminoethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)[C@@H]1COC(C(C)N)=N1
InChIInChI=1S/C8H14N2O3/c1-3-12-8(11)6-4-13-7(10-6)5(2)9/h5-6H,3-4,9H2,1-2H3/t5?,6-/m0/s1
InChIKeyHPIUHGXBWUMWLH-GDVGLLTNSA-N
MW186.21 g/mol
LogP-0.31
Rot. Bonds3

About ethyl (4S)-2-(1-aminoethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

ethyl (4S)-2-(1-aminoethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 57322866) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl (4S)-2-(1-aminoethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2-(1-aminoethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID57322866
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Nameethyl (4S)-2-(1-aminoethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)[C@@H]1COC(C(C)N)=N1
InChIInChI=1S/C8H14N2O3/c1-3-12-8(11)6-4-13-7(10-6)5(2)9/h5-6H,3-4,9H2,1-2H3/t5?,6-/m0/s1
InChIKeyHPIUHGXBWUMWLH-GDVGLLTNSA-N
XLogP-0.31
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-(1-aminoethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl (4S)-2-(1-aminoethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 57322866) is ethyl (4S)-2-(1-aminoethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl (4S)-2-(1-aminoethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl (4S)-2-(1-aminoethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is CCOC(=O)[C@@H]1COC(C(C)N)=N1.
What is the InChIKey of ethyl (4S)-2-(1-aminoethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is HPIUHGXBWUMWLH-GDVGLLTNSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-3-12-8(11)6-4-13-7(10-6)5(2)9/h5-6H,3-4,9H2,1-2H3/t5?,6-/m0/s1.
What are the key properties of ethyl (4S)-2-(1-aminoethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
ethyl (4S)-2-(1-aminoethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 186.21 g/mol, XLogP of -0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-(1-aminoethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 57322866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).