(6R)-6-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[4-(2-hydroxyethoxy)but-2-ynyl]piperidin-2-one

C21H26ClNO4 — CID 11440740

IUPAC(6R)-6-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[4-(2-hydroxyethoxy)but-2-ynyl]piperidin-2-one
SMILESO=C1CCC[C@H](/C=C/C(O)Cc2cccc(Cl)c2)N1CC#CCOCCO
InChIInChI=1S/C21H26ClNO4/c22-18-6-3-5-17(15-18)16-20(25)10-9-19-7-4-8-21(26)23(19)11-1-2-13-27-14-12-24/h3,5-6,9-10,15,19-20,24-25H,4,7-8,11-14,16H2/b10-9+/t19-,20?/m1/s1
InChIKeyXJBDYSZZGSHJBC-SJIDKOTRSA-N
MW391.90 g/mol
LogP2.19
Rot. Bonds8

About (6R)-6-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[4-(2-hydroxyethoxy)but-2-ynyl]piperidin-2-one

(6R)-6-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[4-(2-hydroxyethoxy)but-2-ynyl]piperidin-2-one (PubChem CID 11440740) has the molecular formula C21H26ClNO4 and a molecular weight of 391.90 g/mol. Its IUPAC name is (6R)-6-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[4-(2-hydroxyethoxy)but-2-ynyl]piperidin-2-one.

Molecular Properties

Compound Name(6R)-6-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[4-(2-hydroxyethoxy)but-2-ynyl]piperidin-2-one
PubChem CID11440740
Molecular FormulaC21H26ClNO4
Molecular Weight391.90 g/mol
Exact Mass391.16
IUPAC Name(6R)-6-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[4-(2-hydroxyethoxy)but-2-ynyl]piperidin-2-one
SMILESO=C1CCC[C@H](/C=C/C(O)Cc2cccc(Cl)c2)N1CC#CCOCCO
InChIInChI=1S/C21H26ClNO4/c22-18-6-3-5-17(15-18)16-20(25)10-9-19-7-4-8-21(26)23(19)11-1-2-13-27-14-12-24/h3,5-6,9-10,15,19-20,24-25H,4,7-8,11-14,16H2/b10-9+/t19-,20?/m1/s1
InChIKeyXJBDYSZZGSHJBC-SJIDKOTRSA-N
XLogP2.19
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 52.19
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[(3R)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid
CID 90988917
2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid
CID 67011385
2-[4-[2-[(E,3R)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid
CID 67011384
2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]butoxy]acetic acid
CID 67011205
methyl 2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetate
CID 69020288
7-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enal
CID 162283392
2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid
CID 162280973
(5R)-5-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one
CID 90949425
7-[(2R)-2-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 20599056
7-[(2R)-2-[(E)-4-(3,5-dimethylphenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid
CID 71126177
2-[4-[2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid
CID 90816820
3-[(Z)-3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]prop-1-enoxy]propanoic acid
CID 71209725

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[4-(2-hydroxyethoxy)but-2-ynyl]piperidin-2-one?
The IUPAC name of (6R)-6-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[4-(2-hydroxyethoxy)but-2-ynyl]piperidin-2-one (CID 11440740) is (6R)-6-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[4-(2-hydroxyethoxy)but-2-ynyl]piperidin-2-one.
What is the SMILES notation for (6R)-6-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[4-(2-hydroxyethoxy)but-2-ynyl]piperidin-2-one?
The canonical SMILES for (6R)-6-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[4-(2-hydroxyethoxy)but-2-ynyl]piperidin-2-one is O=C1CCC[C@H](/C=C/C(O)Cc2cccc(Cl)c2)N1CC#CCOCCO.
What is the InChIKey of (6R)-6-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[4-(2-hydroxyethoxy)but-2-ynyl]piperidin-2-one?
The InChIKey is XJBDYSZZGSHJBC-SJIDKOTRSA-N. The full InChI is InChI=1S/C21H26ClNO4/c22-18-6-3-5-17(15-18)16-20(25)10-9-19-7-4-8-21(26)23(19)11-1-2-13-27-14-12-24/h3,5-6,9-10,15,19-20,24-25H,4,7-8,11-14,16H2/b10-9+/t19-,20?/m1/s1.
What are the key properties of (6R)-6-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[4-(2-hydroxyethoxy)but-2-ynyl]piperidin-2-one?
(6R)-6-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[4-(2-hydroxyethoxy)but-2-ynyl]piperidin-2-one has a molecular weight of 391.90 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[4-(2-hydroxyethoxy)but-2-ynyl]piperidin-2-one is sourced from PubChem (CID 11440740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).