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

C7H11NO3 — CID 10953777

IUPACethyl (4S)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)[C@@H]1COC(C)=N1
InChIInChI=1S/C7H11NO3/c1-3-10-7(9)6-4-11-5(2)8-6/h6H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyCPCNDUSWYOZLDS-LURJTMIESA-N
MW157.17 g/mol
LogP0.37
Rot. Bonds2

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

ethyl (4S)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 10953777) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is ethyl (4S)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID10953777
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Nameethyl (4S)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)[C@@H]1COC(C)=N1
InChIInChI=1S/C7H11NO3/c1-3-10-7(9)6-4-11-5(2)8-6/h6H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyCPCNDUSWYOZLDS-LURJTMIESA-N
XLogP0.37
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl (4S)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 10953777) is ethyl (4S)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl (4S)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl (4S)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate is CCOC(=O)[C@@H]1COC(C)=N1.
What is the InChIKey of ethyl (4S)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is CPCNDUSWYOZLDS-LURJTMIESA-N. The full InChI is InChI=1S/C7H11NO3/c1-3-10-7(9)6-4-11-5(2)8-6/h6H,3-4H2,1-2H3/t6-/m0/s1.
What are the key properties of ethyl (4S)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
ethyl (4S)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 157.17 g/mol, XLogP of 0.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 10953777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).