propan-2-yl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]heptanoate

C25H39NO4 — CID 67359668

IUPACpropan-2-yl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]heptanoate
SMILESCC(C)OC(=O)CCCCCCN1C(=O)CCC[C@@H]1CC[C@@H](O)Cc1ccccc1
InChIInChI=1S/C25H39NO4/c1-20(2)30-25(29)15-8-3-4-9-18-26-22(13-10-14-24(26)28)16-17-23(27)19-21-11-6-5-7-12-21/h5-7,11-12,20,22-23,27H,3-4,8-10,13-19H2,1-2H3/t22-,23-/m1/s1
InChIKeyLETUPPGTBNYITB-DHIUTWEWSA-N
MW417.59 g/mol
LogP4.65
Rot. Bonds13

About propan-2-yl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]heptanoate

propan-2-yl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]heptanoate (PubChem CID 67359668) has the molecular formula C25H39NO4 and a molecular weight of 417.59 g/mol. Its IUPAC name is propan-2-yl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]heptanoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]heptanoate
PubChem CID67359668
Molecular FormulaC25H39NO4
Molecular Weight417.59 g/mol
Exact Mass417.29
IUPAC Namepropan-2-yl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]heptanoate
SMILESCC(C)OC(=O)CCCCCCN1C(=O)CCC[C@@H]1CC[C@@H](O)Cc1ccccc1
InChIInChI=1S/C25H39NO4/c1-20(2)30-25(29)15-8-3-4-9-18-26-22(13-10-14-24(26)28)16-17-23(27)19-21-11-6-5-7-12-21/h5-7,11-12,20,22-23,27H,3-4,8-10,13-19H2,1-2H3/t22-,23-/m1/s1
InChIKeyLETUPPGTBNYITB-DHIUTWEWSA-N
XLogP4.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propan-2-yl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]heptanoate with MolForge

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Launch Full Analysis

Related Compounds

3-[3-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]propoxy]propanoic acid
CID 58804767
1-[4-(2-aminoethoxy)butyl]-6-(3-hydroxy-4-phenylbutyl)piperidin-2-one
CID 69021166
(6R)-6-[(3S)-3-hydroxy-4-phenylbutyl]-1-[6-(5H-tetrazol-5-yl)hexyl]piperidin-2-one
CID 11395460
propan-2-yl 7-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]heptanoate
CID 69020918
propan-2-yl 7-[2-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 69020912
propan-2-yl 7-[(2R)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 123862098
2-[4-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]butoxy]acetonitrile
CID 69021316
2-[4-[2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]butoxy]acetonitrile
CID 69021321
5-(3-hydroxy-4-phenylbutyl)-1-(3-phenylpropyl)pyrrolidin-2-one
CID 141051943
7-[(2R)-2-(3-hydroxy-4-thiophen-2-ylbutyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 58804827
7-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]hept-5-ynoic acid
CID 58804759
7-[(2R)-2-(3-hydroxy-7-sulfanyloctyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 58804803

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]heptanoate?
The IUPAC name of propan-2-yl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]heptanoate (CID 67359668) is propan-2-yl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]heptanoate.
What is the SMILES notation for propan-2-yl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]heptanoate?
The canonical SMILES for propan-2-yl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]heptanoate is CC(C)OC(=O)CCCCCCN1C(=O)CCC[C@@H]1CC[C@@H](O)Cc1ccccc1.
What is the InChIKey of propan-2-yl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]heptanoate?
The InChIKey is LETUPPGTBNYITB-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H39NO4/c1-20(2)30-25(29)15-8-3-4-9-18-26-22(13-10-14-24(26)28)16-17-23(27)19-21-11-6-5-7-12-21/h5-7,11-12,20,22-23,27H,3-4,8-10,13-19H2,1-2H3/t22-,23-/m1/s1.
What are the key properties of propan-2-yl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]heptanoate?
propan-2-yl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]heptanoate has a molecular weight of 417.59 g/mol, XLogP of 4.65, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]heptanoate is sourced from PubChem (CID 67359668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).