tert-butyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E,3S)-1-cyanopent-1-en-3-yl]-2-oxopiperidin-3-yl]acetate

C29H32Cl2N2O3 — CID 67999252

IUPACtert-butyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E,3S)-1-cyanopent-1-en-3-yl]-2-oxopiperidin-3-yl]acetate
SMILESCCC(/C=C/C#N)N1C(=O)[C@@H](CC(=O)OC(C)(C)C)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C29H32Cl2N2O3/c1-5-24(10-7-15-32)33-27(19-11-13-22(30)14-12-19)25(20-8-6-9-23(31)16-20)17-21(28(33)35)18-26(34)36-29(2,3)4/h6-14,16,21,24-25,27H,5,17-18H2,1-4H3/b10-7+/t21-,24?,25-,27-/m1/s1
InChIKeyQAYDLFGXRHJEJO-WJAOOHEKSA-N
MW527.49 g/mol
LogP7.26
Rot. Bonds7

About tert-butyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E,3S)-1-cyanopent-1-en-3-yl]-2-oxopiperidin-3-yl]acetate

tert-butyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E,3S)-1-cyanopent-1-en-3-yl]-2-oxopiperidin-3-yl]acetate (PubChem CID 67999252) has the molecular formula C29H32Cl2N2O3 and a molecular weight of 527.49 g/mol. Its IUPAC name is tert-butyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E,3S)-1-cyanopent-1-en-3-yl]-2-oxopiperidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E,3S)-1-cyanopent-1-en-3-yl]-2-oxopiperidin-3-yl]acetate
PubChem CID67999252
Molecular FormulaC29H32Cl2N2O3
Molecular Weight527.49 g/mol
Exact Mass526.18
IUPAC Nametert-butyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E,3S)-1-cyanopent-1-en-3-yl]-2-oxopiperidin-3-yl]acetate
SMILESCCC(/C=C/C#N)N1C(=O)[C@@H](CC(=O)OC(C)(C)C)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C29H32Cl2N2O3/c1-5-24(10-7-15-32)33-27(19-11-13-22(30)14-12-19)25(20-8-6-9-23(31)16-20)17-21(28(33)35)18-26(34)36-29(2,3)4/h6-14,16,21,24-25,27H,5,17-18H2,1-4H3/b10-7+/t21-,24?,25-,27-/m1/s1
InChIKeyQAYDLFGXRHJEJO-WJAOOHEKSA-N
XLogP7.26
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.49
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E,3S)-1-cyanopent-1-en-3-yl]-2-oxopiperidin-3-yl]acetate with MolForge

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Related Compounds

tert-butyl 2-[(5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-2-oxopiperidin-3-yl]acetate
CID 138641341
tert-butyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl]acetate
CID 159117113
ethyl (2S)-2-[(3R,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopiperidin-1-yl]butanoate
CID 58573250
ethyl (2S)-2-[(2S,3R,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopiperidin-1-yl]butanoate
CID 86660716
2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(2-hydroxy-2-methylpropoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 147865191
2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-methoxybutan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 129153536
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-2-oxopiperidin-3-yl]acetic acid
CID 67999748
CID 163524299
CID 163524299
methyl 2-[3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butanoate
CID 76834658
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-prop-2-enylpiperidin-2-one
CID 67998288
tert-butyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(cyanomethyl)-3-methyl-2-oxopiperidin-1-yl]butanoate
CID 76834453
ethyl 2-[2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butoxy]acetate
CID 67999694

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E,3S)-1-cyanopent-1-en-3-yl]-2-oxopiperidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E,3S)-1-cyanopent-1-en-3-yl]-2-oxopiperidin-3-yl]acetate (CID 67999252) is tert-butyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E,3S)-1-cyanopent-1-en-3-yl]-2-oxopiperidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E,3S)-1-cyanopent-1-en-3-yl]-2-oxopiperidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E,3S)-1-cyanopent-1-en-3-yl]-2-oxopiperidin-3-yl]acetate is CCC(/C=C/C#N)N1C(=O)[C@@H](CC(=O)OC(C)(C)C)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E,3S)-1-cyanopent-1-en-3-yl]-2-oxopiperidin-3-yl]acetate?
The InChIKey is QAYDLFGXRHJEJO-WJAOOHEKSA-N. The full InChI is InChI=1S/C29H32Cl2N2O3/c1-5-24(10-7-15-32)33-27(19-11-13-22(30)14-12-19)25(20-8-6-9-23(31)16-20)17-21(28(33)35)18-26(34)36-29(2,3)4/h6-14,16,21,24-25,27H,5,17-18H2,1-4H3/b10-7+/t21-,24?,25-,27-/m1/s1.
What are the key properties of tert-butyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E,3S)-1-cyanopent-1-en-3-yl]-2-oxopiperidin-3-yl]acetate?
tert-butyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E,3S)-1-cyanopent-1-en-3-yl]-2-oxopiperidin-3-yl]acetate has a molecular weight of 527.49 g/mol, XLogP of 7.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E,3S)-1-cyanopent-1-en-3-yl]-2-oxopiperidin-3-yl]acetate is sourced from PubChem (CID 67999252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).