7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid

C24H35NO5 — CID 11742697

IUPAC7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
SMILESCOCc1cccc(C[C@H](O)/C=C/[C@H]2CCCC(=O)N2CCCCCCC(=O)O)c1
InChIInChI=1S/C24H35NO5/c1-30-18-20-9-6-8-19(16-20)17-22(26)14-13-21-10-7-11-23(27)25(21)15-5-3-2-4-12-24(28)29/h6,8-9,13-14,16,21-22,26H,2-5,7,10-12,15,17-18H2,1H3,(H,28,29)/b14-13+/t21-,22-/m1/s1
InChIKeyBCCRAFCMMIFCKU-WRBWEIJPSA-N
MW417.55 g/mol
LogP3.71
Rot. Bonds13

About 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid

7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid (PubChem CID 11742697) has the molecular formula C24H35NO5 and a molecular weight of 417.55 g/mol. Its IUPAC name is 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
PubChem CID11742697
Molecular FormulaC24H35NO5
Molecular Weight417.55 g/mol
Exact Mass417.25
IUPAC Name7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
SMILESCOCc1cccc(C[C@H](O)/C=C/[C@H]2CCCC(=O)N2CCCCCCC(=O)O)c1
InChIInChI=1S/C24H35NO5/c1-30-18-20-9-6-8-19(16-20)17-22(26)14-13-21-10-7-11-23(27)25(21)15-5-3-2-4-12-24(28)29/h6,8-9,13-14,16,21-22,26H,2-5,7,10-12,15,17-18H2,1H3,(H,28,29)/b14-13+/t21-,22-/m1/s1
InChIKeyBCCRAFCMMIFCKU-WRBWEIJPSA-N
XLogP3.71
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid (CID 11742697) is 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid is COCc1cccc(C[C@H](O)/C=C/[C@H]2CCCC(=O)N2CCCCCCC(=O)O)c1.
What is the InChIKey of 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid?
The InChIKey is BCCRAFCMMIFCKU-WRBWEIJPSA-N. The full InChI is InChI=1S/C24H35NO5/c1-30-18-20-9-6-8-19(16-20)17-22(26)14-13-21-10-7-11-23(27)25(21)15-5-3-2-4-12-24(28)29/h6,8-9,13-14,16,21-22,26H,2-5,7,10-12,15,17-18H2,1H3,(H,28,29)/b14-13+/t21-,22-/m1/s1.
What are the key properties of 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid?
7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid has a molecular weight of 417.55 g/mol, XLogP of 3.71, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid is sourced from PubChem (CID 11742697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).