tert-butyl 2-[(4S,5R)-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2-oxo-1,3-oxazinan-4-yl]acetate

C20H29NO7 — CID 11361432

IUPACtert-butyl 2-[(4S,5R)-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2-oxo-1,3-oxazinan-4-yl]acetate
SMILESCOc1ccc(COCOC[C@@H]2COC(=O)N[C@H]2CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H29NO7/c1-20(2,3)28-18(22)9-17-15(12-27-19(23)21-17)11-26-13-25-10-14-5-7-16(24-4)8-6-14/h5-8,15,17H,9-13H2,1-4H3,(H,21,23)/t15-,17+/m1/s1
InChIKeyIYQNBPNRLKQNMM-WBVHZDCISA-N
MW395.45 g/mol
LogP2.64
Rot. Bonds9

About tert-butyl 2-[(4S,5R)-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2-oxo-1,3-oxazinan-4-yl]acetate

tert-butyl 2-[(4S,5R)-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2-oxo-1,3-oxazinan-4-yl]acetate (PubChem CID 11361432) has the molecular formula C20H29NO7 and a molecular weight of 395.45 g/mol. Its IUPAC name is tert-butyl 2-[(4S,5R)-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2-oxo-1,3-oxazinan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4S,5R)-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2-oxo-1,3-oxazinan-4-yl]acetate
PubChem CID11361432
Molecular FormulaC20H29NO7
Molecular Weight395.45 g/mol
Exact Mass395.19
IUPAC Nametert-butyl 2-[(4S,5R)-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2-oxo-1,3-oxazinan-4-yl]acetate
SMILESCOc1ccc(COCOC[C@@H]2COC(=O)N[C@H]2CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H29NO7/c1-20(2,3)28-18(22)9-17-15(12-27-19(23)21-17)11-26-13-25-10-14-5-7-16(24-4)8-6-14/h5-8,15,17H,9-13H2,1-4H3,(H,21,23)/t15-,17+/m1/s1
InChIKeyIYQNBPNRLKQNMM-WBVHZDCISA-N
XLogP2.64
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4S,5R)-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2-oxo-1,3-oxazinan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4S,5R)-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2-oxo-1,3-oxazinan-4-yl]acetate (CID 11361432) is tert-butyl 2-[(4S,5R)-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2-oxo-1,3-oxazinan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4S,5R)-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2-oxo-1,3-oxazinan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4S,5R)-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2-oxo-1,3-oxazinan-4-yl]acetate is COc1ccc(COCOC[C@@H]2COC(=O)N[C@H]2CC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[(4S,5R)-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2-oxo-1,3-oxazinan-4-yl]acetate?
The InChIKey is IYQNBPNRLKQNMM-WBVHZDCISA-N. The full InChI is InChI=1S/C20H29NO7/c1-20(2,3)28-18(22)9-17-15(12-27-19(23)21-17)11-26-13-25-10-14-5-7-16(24-4)8-6-14/h5-8,15,17H,9-13H2,1-4H3,(H,21,23)/t15-,17+/m1/s1.
What are the key properties of tert-butyl 2-[(4S,5R)-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2-oxo-1,3-oxazinan-4-yl]acetate?
tert-butyl 2-[(4S,5R)-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2-oxo-1,3-oxazinan-4-yl]acetate has a molecular weight of 395.45 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4S,5R)-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2-oxo-1,3-oxazinan-4-yl]acetate is sourced from PubChem (CID 11361432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).