benzyl (3S,6S)-3-(2-hydroxyethyl)-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate

C17H22N2O5 — CID 67092903

IUPACbenzyl (3S,6S)-3-(2-hydroxyethyl)-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate
SMILESC[C@H]1C(=O)N2C(CN1C(=O)OCc1ccccc1)OC[C@@H]2CCO
InChIInChI=1S/C17H22N2O5/c1-12-16(21)19-14(7-8-20)11-23-15(19)9-18(12)17(22)24-10-13-5-3-2-4-6-13/h2-6,12,14-15,20H,7-11H2,1H3/t12-,14-,15?/m0/s1
InChIKeySOVMULSXEAPIHC-XRJCJLGXSA-N
MW334.37 g/mol
LogP0.96
Rot. Bonds4

About benzyl (3S,6S)-3-(2-hydroxyethyl)-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate

benzyl (3S,6S)-3-(2-hydroxyethyl)-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate (PubChem CID 67092903) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is benzyl (3S,6S)-3-(2-hydroxyethyl)-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,6S)-3-(2-hydroxyethyl)-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate
PubChem CID67092903
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Namebenzyl (3S,6S)-3-(2-hydroxyethyl)-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate
SMILESC[C@H]1C(=O)N2C(CN1C(=O)OCc1ccccc1)OC[C@@H]2CCO
InChIInChI=1S/C17H22N2O5/c1-12-16(21)19-14(7-8-20)11-23-15(19)9-18(12)17(22)24-10-13-5-3-2-4-6-13/h2-6,12,14-15,20H,7-11H2,1H3/t12-,14-,15?/m0/s1
InChIKeySOVMULSXEAPIHC-XRJCJLGXSA-N
XLogP0.96
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S,6S)-3-(2-hydroxyethyl)-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate?
The IUPAC name of benzyl (3S,6S)-3-(2-hydroxyethyl)-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate (CID 67092903) is benzyl (3S,6S)-3-(2-hydroxyethyl)-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate.
What is the SMILES notation for benzyl (3S,6S)-3-(2-hydroxyethyl)-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate?
The canonical SMILES for benzyl (3S,6S)-3-(2-hydroxyethyl)-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate is C[C@H]1C(=O)N2C(CN1C(=O)OCc1ccccc1)OC[C@@H]2CCO.
What is the InChIKey of benzyl (3S,6S)-3-(2-hydroxyethyl)-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate?
The InChIKey is SOVMULSXEAPIHC-XRJCJLGXSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-12-16(21)19-14(7-8-20)11-23-15(19)9-18(12)17(22)24-10-13-5-3-2-4-6-13/h2-6,12,14-15,20H,7-11H2,1H3/t12-,14-,15?/m0/s1.
What are the key properties of benzyl (3S,6S)-3-(2-hydroxyethyl)-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate?
benzyl (3S,6S)-3-(2-hydroxyethyl)-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,6S)-3-(2-hydroxyethyl)-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 67092903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).