methyl 7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoate

C21H39NO4 — CID 11406036

IUPACmethyl 7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoate
SMILESCCCCCC(O)CC[C@H]1CCCC(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C21H39NO4/c1-3-4-7-12-19(23)16-15-18-11-10-13-20(24)22(18)17-9-6-5-8-14-21(25)26-2/h18-19,23H,3-17H2,1-2H3/t18-,19?/m1/s1
InChIKeyIXEIZFAIHUEVJR-MRTLOADZSA-N
MW369.55 g/mol
LogP4.21
Rot. Bonds14

About methyl 7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoate

methyl 7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoate (PubChem CID 11406036) has the molecular formula C21H39NO4 and a molecular weight of 369.55 g/mol. Its IUPAC name is methyl 7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoate
PubChem CID11406036
Molecular FormulaC21H39NO4
Molecular Weight369.55 g/mol
Exact Mass369.29
IUPAC Namemethyl 7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoate
SMILESCCCCCC(O)CC[C@H]1CCCC(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C21H39NO4/c1-3-4-7-12-19(23)16-15-18-11-10-13-20(24)22(18)17-9-6-5-8-14-21(25)26-2/h18-19,23H,3-17H2,1-2H3/t18-,19?/m1/s1
InChIKeyIXEIZFAIHUEVJR-MRTLOADZSA-N
XLogP4.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoate (CID 11406036) is methyl 7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoate is CCCCCC(O)CC[C@H]1CCCC(=O)N1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoate?
The InChIKey is IXEIZFAIHUEVJR-MRTLOADZSA-N. The full InChI is InChI=1S/C21H39NO4/c1-3-4-7-12-19(23)16-15-18-11-10-13-20(24)22(18)17-9-6-5-8-14-21(25)26-2/h18-19,23H,3-17H2,1-2H3/t18-,19?/m1/s1.
What are the key properties of methyl 7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoate?
methyl 7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoate has a molecular weight of 369.55 g/mol, XLogP of 4.21, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoate is sourced from PubChem (CID 11406036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).