ethyl (2S)-2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-(4-methoxyanilino)acetate

C17H23NO6 — CID 102320364

IUPACethyl (2S)-2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-(4-methoxyanilino)acetate
SMILESCCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@H]1OC(C)(C)OCC1=O
InChIInChI=1S/C17H23NO6/c1-5-22-16(20)14(15-13(19)10-23-17(2,3)24-15)18-11-6-8-12(21-4)9-7-11/h6-9,14-15,18H,5,10H2,1-4H3/t14-,15-/m0/s1
InChIKeyFMQXYQOCEDXUIA-GJZGRUSLSA-N
MW337.37 g/mol
LogP1.76
Rot. Bonds6

About ethyl (2S)-2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-(4-methoxyanilino)acetate

ethyl (2S)-2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-(4-methoxyanilino)acetate (PubChem CID 102320364) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is ethyl (2S)-2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-(4-methoxyanilino)acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-(4-methoxyanilino)acetate
PubChem CID102320364
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Nameethyl (2S)-2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-(4-methoxyanilino)acetate
SMILESCCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@H]1OC(C)(C)OCC1=O
InChIInChI=1S/C17H23NO6/c1-5-22-16(20)14(15-13(19)10-23-17(2,3)24-15)18-11-6-8-12(21-4)9-7-11/h6-9,14-15,18H,5,10H2,1-4H3/t14-,15-/m0/s1
InChIKeyFMQXYQOCEDXUIA-GJZGRUSLSA-N
XLogP1.76
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-(4-methoxyanilino)acetate?
The IUPAC name of ethyl (2S)-2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-(4-methoxyanilino)acetate (CID 102320364) is ethyl (2S)-2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-(4-methoxyanilino)acetate.
What is the SMILES notation for ethyl (2S)-2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-(4-methoxyanilino)acetate?
The canonical SMILES for ethyl (2S)-2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-(4-methoxyanilino)acetate is CCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@H]1OC(C)(C)OCC1=O.
What is the InChIKey of ethyl (2S)-2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-(4-methoxyanilino)acetate?
The InChIKey is FMQXYQOCEDXUIA-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H23NO6/c1-5-22-16(20)14(15-13(19)10-23-17(2,3)24-15)18-11-6-8-12(21-4)9-7-11/h6-9,14-15,18H,5,10H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of ethyl (2S)-2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-(4-methoxyanilino)acetate?
ethyl (2S)-2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-(4-methoxyanilino)acetate has a molecular weight of 337.37 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-(4-methoxyanilino)acetate is sourced from PubChem (CID 102320364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).