methyl (4S)-2-ethoxy-4,5-dihydro-1,3-oxazole-4-carboxylate

C7H11NO4 — CID 131845401

IUPACmethyl (4S)-2-ethoxy-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC1=N[C@H](C(=O)OC)CO1
InChIInChI=1S/C7H11NO4/c1-3-11-7-8-5(4-12-7)6(9)10-2/h5H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyLZRZATLMMSHSSR-YFKPBYRVSA-N
MW173.17 g/mol
LogP-0.05
Rot. Bonds2

About methyl (4S)-2-ethoxy-4,5-dihydro-1,3-oxazole-4-carboxylate

methyl (4S)-2-ethoxy-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 131845401) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is methyl (4S)-2-ethoxy-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-ethoxy-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID131845401
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Namemethyl (4S)-2-ethoxy-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC1=N[C@H](C(=O)OC)CO1
InChIInChI=1S/C7H11NO4/c1-3-11-7-8-5(4-12-7)6(9)10-2/h5H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyLZRZATLMMSHSSR-YFKPBYRVSA-N
XLogP-0.05
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-ethoxy-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S)-2-ethoxy-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 131845401) is methyl (4S)-2-ethoxy-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S)-2-ethoxy-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S)-2-ethoxy-4,5-dihydro-1,3-oxazole-4-carboxylate is CCOC1=N[C@H](C(=O)OC)CO1.
What is the InChIKey of methyl (4S)-2-ethoxy-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is LZRZATLMMSHSSR-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11NO4/c1-3-11-7-8-5(4-12-7)6(9)10-2/h5H,3-4H2,1-2H3/t5-/m0/s1.
What are the key properties of methyl (4S)-2-ethoxy-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl (4S)-2-ethoxy-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 173.17 g/mol, XLogP of -0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-ethoxy-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 131845401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).