[(3S)-2-oxooxolan-3-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

C17H17NO6 — CID 2444678

IUPAC[(3S)-2-oxooxolan-3-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1ccc(C(=O)O[C@H]2CCOC2=O)cc1
InChIInChI=1S/C17H17NO6/c1-10-14(11(2)24-18-10)9-22-13-5-3-12(4-6-13)16(19)23-15-7-8-21-17(15)20/h3-6,15H,7-9H2,1-2H3/t15-/m0/s1
InChIKeyLFAJWSPRPNSRNV-HNNXBMFYSA-N
MW331.32 g/mol
LogP2.34
Rot. Bonds5

About [(3S)-2-oxooxolan-3-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

[(3S)-2-oxooxolan-3-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (PubChem CID 2444678) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is [(3S)-2-oxooxolan-3-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[(3S)-2-oxooxolan-3-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
PubChem CID2444678
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name[(3S)-2-oxooxolan-3-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1ccc(C(=O)O[C@H]2CCOC2=O)cc1
InChIInChI=1S/C17H17NO6/c1-10-14(11(2)24-18-10)9-22-13-5-3-12(4-6-13)16(19)23-15-7-8-21-17(15)20/h3-6,15H,7-9H2,1-2H3/t15-/m0/s1
InChIKeyLFAJWSPRPNSRNV-HNNXBMFYSA-N
XLogP2.34
TPSA87.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3S)-2-oxooxolan-3-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate with MolForge

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Launch Full Analysis

Related Compounds

(2-oxooxolan-3-yl) 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 45099987
[(1S)-2-oxocyclohexyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7240208
N'-(cyclopropanecarbonyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzohydrazide
CID 34259031
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-phenylmethanone
CID 18074313
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 2536445
[(3R)-2-oxooxolan-3-yl] 4-(hydroxymethyl)benzoate
CID 2538214
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2653361
[2-(dimethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7625862
[(3S)-2-oxooxolan-3-yl] 4-chlorobenzoate
CID 2380151
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 46620662
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 4797668
methyl 4-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]benzoate
CID 34754685

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxooxolan-3-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The IUPAC name of [(3S)-2-oxooxolan-3-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (CID 2444678) is [(3S)-2-oxooxolan-3-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [(3S)-2-oxooxolan-3-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The canonical SMILES for [(3S)-2-oxooxolan-3-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is Cc1noc(C)c1COc1ccc(C(=O)O[C@H]2CCOC2=O)cc1.
What is the InChIKey of [(3S)-2-oxooxolan-3-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The InChIKey is LFAJWSPRPNSRNV-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17NO6/c1-10-14(11(2)24-18-10)9-22-13-5-3-12(4-6-13)16(19)23-15-7-8-21-17(15)20/h3-6,15H,7-9H2,1-2H3/t15-/m0/s1.
What are the key properties of [(3S)-2-oxooxolan-3-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
[(3S)-2-oxooxolan-3-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate has a molecular weight of 331.32 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxooxolan-3-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 2444678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).