methyl 2-[(3S,6R)-6-(hydroxymethyl)-2-oxo-3-(phenylmethoxymethoxy)piperidin-1-yl]acetate

C17H23NO6 — CID 11759513

IUPACmethyl 2-[(3S,6R)-6-(hydroxymethyl)-2-oxo-3-(phenylmethoxymethoxy)piperidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)[C@@H](OCOCc2ccccc2)CC[C@@H]1CO
InChIInChI=1S/C17H23NO6/c1-22-16(20)9-18-14(10-19)7-8-15(17(18)21)24-12-23-11-13-5-3-2-4-6-13/h2-6,14-15,19H,7-12H2,1H3/t14-,15+/m1/s1
InChIKeyRRUDMSCHMLNIBL-CABCVRRESA-N
MW337.37 g/mol
LogP0.70
Rot. Bonds8

About methyl 2-[(3S,6R)-6-(hydroxymethyl)-2-oxo-3-(phenylmethoxymethoxy)piperidin-1-yl]acetate

methyl 2-[(3S,6R)-6-(hydroxymethyl)-2-oxo-3-(phenylmethoxymethoxy)piperidin-1-yl]acetate (PubChem CID 11759513) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is methyl 2-[(3S,6R)-6-(hydroxymethyl)-2-oxo-3-(phenylmethoxymethoxy)piperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,6R)-6-(hydroxymethyl)-2-oxo-3-(phenylmethoxymethoxy)piperidin-1-yl]acetate
PubChem CID11759513
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Namemethyl 2-[(3S,6R)-6-(hydroxymethyl)-2-oxo-3-(phenylmethoxymethoxy)piperidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)[C@@H](OCOCc2ccccc2)CC[C@@H]1CO
InChIInChI=1S/C17H23NO6/c1-22-16(20)9-18-14(10-19)7-8-15(17(18)21)24-12-23-11-13-5-3-2-4-6-13/h2-6,14-15,19H,7-12H2,1H3/t14-,15+/m1/s1
InChIKeyRRUDMSCHMLNIBL-CABCVRRESA-N
XLogP0.70
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 2-[(3S,6R)-6-(hydroxymethyl)-2-oxo-3-(phenylmethoxymethoxy)piperidin-1-yl]acetate?
The IUPAC name of methyl 2-[(3S,6R)-6-(hydroxymethyl)-2-oxo-3-(phenylmethoxymethoxy)piperidin-1-yl]acetate (CID 11759513) is methyl 2-[(3S,6R)-6-(hydroxymethyl)-2-oxo-3-(phenylmethoxymethoxy)piperidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,6R)-6-(hydroxymethyl)-2-oxo-3-(phenylmethoxymethoxy)piperidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(3S,6R)-6-(hydroxymethyl)-2-oxo-3-(phenylmethoxymethoxy)piperidin-1-yl]acetate is COC(=O)CN1C(=O)[C@@H](OCOCc2ccccc2)CC[C@@H]1CO.
What is the InChIKey of methyl 2-[(3S,6R)-6-(hydroxymethyl)-2-oxo-3-(phenylmethoxymethoxy)piperidin-1-yl]acetate?
The InChIKey is RRUDMSCHMLNIBL-CABCVRRESA-N. The full InChI is InChI=1S/C17H23NO6/c1-22-16(20)9-18-14(10-19)7-8-15(17(18)21)24-12-23-11-13-5-3-2-4-6-13/h2-6,14-15,19H,7-12H2,1H3/t14-,15+/m1/s1.
What are the key properties of methyl 2-[(3S,6R)-6-(hydroxymethyl)-2-oxo-3-(phenylmethoxymethoxy)piperidin-1-yl]acetate?
methyl 2-[(3S,6R)-6-(hydroxymethyl)-2-oxo-3-(phenylmethoxymethoxy)piperidin-1-yl]acetate has a molecular weight of 337.37 g/mol, XLogP of 0.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,6R)-6-(hydroxymethyl)-2-oxo-3-(phenylmethoxymethoxy)piperidin-1-yl]acetate is sourced from PubChem (CID 11759513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).