propan-2-yl 7-[(2R)-2-formyl-6-oxopiperidin-1-yl]heptanoate;propan-2-yl 7-[(2R)-2-(hydroxymethyl)-6-oxopiperidin-1-yl]heptanoate

C32H56N2O8 — CID 159525120

IUPACpropan-2-yl 7-[(2R)-2-formyl-6-oxopiperidin-1-yl]heptanoate;propan-2-yl 7-[(2R)-2-(hydroxymethyl)-6-oxopiperidin-1-yl]heptanoate
SMILESCC(C)OC(=O)CCCCCCN1C(=O)CCC[C@@H]1C=O.CC(C)OC(=O)CCCCCCN1C(=O)CCC[C@@H]1CO
InChIInChI=1S/C16H29NO4.C16H27NO4/c2*1-13(2)21-16(20)10-5-3-4-6-11-17-14(12-18)8-7-9-15(17)19/h13-14,18H,3-12H2,1-2H3;12-14H,3-11H2,1-2H3/t2*14-/m11/s1
InChIKeyMCHCZJMAXLPMDT-RPERETBRSA-N
MW596.81 g/mol
LogP4.73
Rot. Bonds18

About propan-2-yl 7-[(2R)-2-formyl-6-oxopiperidin-1-yl]heptanoate;propan-2-yl 7-[(2R)-2-(hydroxymethyl)-6-oxopiperidin-1-yl]heptanoate

propan-2-yl 7-[(2R)-2-formyl-6-oxopiperidin-1-yl]heptanoate;propan-2-yl 7-[(2R)-2-(hydroxymethyl)-6-oxopiperidin-1-yl]heptanoate (PubChem CID 159525120) has the molecular formula C32H56N2O8 and a molecular weight of 596.81 g/mol. Its IUPAC name is propan-2-yl 7-[(2R)-2-formyl-6-oxopiperidin-1-yl]heptanoate;propan-2-yl 7-[(2R)-2-(hydroxymethyl)-6-oxopiperidin-1-yl]heptanoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(2R)-2-formyl-6-oxopiperidin-1-yl]heptanoate;propan-2-yl 7-[(2R)-2-(hydroxymethyl)-6-oxopiperidin-1-yl]heptanoate
PubChem CID159525120
Molecular FormulaC32H56N2O8
Molecular Weight596.81 g/mol
Exact Mass596.40
IUPAC Namepropan-2-yl 7-[(2R)-2-formyl-6-oxopiperidin-1-yl]heptanoate;propan-2-yl 7-[(2R)-2-(hydroxymethyl)-6-oxopiperidin-1-yl]heptanoate
SMILESCC(C)OC(=O)CCCCCCN1C(=O)CCC[C@@H]1C=O.CC(C)OC(=O)CCCCCCN1C(=O)CCC[C@@H]1CO
InChIInChI=1S/C16H29NO4.C16H27NO4/c2*1-13(2)21-16(20)10-5-3-4-6-11-17-14(12-18)8-7-9-15(17)19/h13-14,18H,3-12H2,1-2H3;12-14H,3-11H2,1-2H3/t2*14-/m11/s1
InChIKeyMCHCZJMAXLPMDT-RPERETBRSA-N
XLogP4.73
TPSA130.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.81
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[(2R)-2-formyl-6-oxopiperidin-1-yl]heptanoate;propan-2-yl 7-[(2R)-2-(hydroxymethyl)-6-oxopiperidin-1-yl]heptanoate?
The IUPAC name of propan-2-yl 7-[(2R)-2-formyl-6-oxopiperidin-1-yl]heptanoate;propan-2-yl 7-[(2R)-2-(hydroxymethyl)-6-oxopiperidin-1-yl]heptanoate (CID 159525120) is propan-2-yl 7-[(2R)-2-formyl-6-oxopiperidin-1-yl]heptanoate;propan-2-yl 7-[(2R)-2-(hydroxymethyl)-6-oxopiperidin-1-yl]heptanoate.
What is the SMILES notation for propan-2-yl 7-[(2R)-2-formyl-6-oxopiperidin-1-yl]heptanoate;propan-2-yl 7-[(2R)-2-(hydroxymethyl)-6-oxopiperidin-1-yl]heptanoate?
The canonical SMILES for propan-2-yl 7-[(2R)-2-formyl-6-oxopiperidin-1-yl]heptanoate;propan-2-yl 7-[(2R)-2-(hydroxymethyl)-6-oxopiperidin-1-yl]heptanoate is CC(C)OC(=O)CCCCCCN1C(=O)CCC[C@@H]1C=O.CC(C)OC(=O)CCCCCCN1C(=O)CCC[C@@H]1CO.
What is the InChIKey of propan-2-yl 7-[(2R)-2-formyl-6-oxopiperidin-1-yl]heptanoate;propan-2-yl 7-[(2R)-2-(hydroxymethyl)-6-oxopiperidin-1-yl]heptanoate?
The InChIKey is MCHCZJMAXLPMDT-RPERETBRSA-N. The full InChI is InChI=1S/C16H29NO4.C16H27NO4/c2*1-13(2)21-16(20)10-5-3-4-6-11-17-14(12-18)8-7-9-15(17)19/h13-14,18H,3-12H2,1-2H3;12-14H,3-11H2,1-2H3/t2*14-/m11/s1.
What are the key properties of propan-2-yl 7-[(2R)-2-formyl-6-oxopiperidin-1-yl]heptanoate;propan-2-yl 7-[(2R)-2-(hydroxymethyl)-6-oxopiperidin-1-yl]heptanoate?
propan-2-yl 7-[(2R)-2-formyl-6-oxopiperidin-1-yl]heptanoate;propan-2-yl 7-[(2R)-2-(hydroxymethyl)-6-oxopiperidin-1-yl]heptanoate has a molecular weight of 596.81 g/mol, XLogP of 4.73, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[(2R)-2-formyl-6-oxopiperidin-1-yl]heptanoate;propan-2-yl 7-[(2R)-2-(hydroxymethyl)-6-oxopiperidin-1-yl]heptanoate is sourced from PubChem (CID 159525120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).