[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate

C16H17NO6 — CID 94870800

IUPAC[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
SMILESC[C@@H]1C[C@H](OC(=O)CCCn2c(=O)oc3ccccc32)C(=O)O1
InChIInChI=1S/C16H17NO6/c1-10-9-13(15(19)21-10)22-14(18)7-4-8-17-11-5-2-3-6-12(11)23-16(17)20/h2-3,5-6,10,13H,4,7-9H2,1H3/t10-,13+/m1/s1
InChIKeyFSQWLEGIPUIXFZ-MFKMUULPSA-N
MW319.31 g/mol
LogP1.62
Rot. Bonds5

About [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate

[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate (PubChem CID 94870800) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate.

Molecular Properties

Compound Name[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
PubChem CID94870800
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
SMILESC[C@@H]1C[C@H](OC(=O)CCCn2c(=O)oc3ccccc32)C(=O)O1
InChIInChI=1S/C16H17NO6/c1-10-9-13(15(19)21-10)22-14(18)7-4-8-17-11-5-2-3-6-12(11)23-16(17)20/h2-3,5-6,10,13H,4,7-9H2,1H3/t10-,13+/m1/s1
InChIKeyFSQWLEGIPUIXFZ-MFKMUULPSA-N
XLogP1.62
TPSA87.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate with MolForge

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Launch Full Analysis

Related Compounds

3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801664
[(2R)-1-amino-1-oxopropan-2-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 41240288
3-[4-[(2S)-2-methylmorpholin-4-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
CID 30035276
methyl 6-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]hexanoate
CID 9221034
3-(5-bromopentyl)-1,3-benzoxazol-2-one
CID 24806895
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55310892
[(1S,6S)-6-methylcyclohex-3-en-1-yl]methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 94870958
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55310936
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8725827
[4-(4-cyanophenyl)phenyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 26288748
3-[4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one
CID 7964146
[(3S)-1,1-dioxothiolan-3-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 52535827

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
The IUPAC name of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate (CID 94870800) is [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate.
What is the SMILES notation for [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
The canonical SMILES for [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate is C[C@@H]1C[C@H](OC(=O)CCCn2c(=O)oc3ccccc32)C(=O)O1.
What is the InChIKey of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
The InChIKey is FSQWLEGIPUIXFZ-MFKMUULPSA-N. The full InChI is InChI=1S/C16H17NO6/c1-10-9-13(15(19)21-10)22-14(18)7-4-8-17-11-5-2-3-6-12(11)23-16(17)20/h2-3,5-6,10,13H,4,7-9H2,1H3/t10-,13+/m1/s1.
What are the key properties of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate has a molecular weight of 319.31 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate is sourced from PubChem (CID 94870800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).