tert-butyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(cyanomethyl)-3-methyl-2-oxopiperidin-1-yl]butanoate

C28H32Cl2N2O3 — CID 76834453

IUPACtert-butyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(cyanomethyl)-3-methyl-2-oxopiperidin-1-yl]butanoate
SMILESCCC(C(=O)OC(C)(C)C)N1C(=O)C(C)(CC#N)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C28H32Cl2N2O3/c1-6-23(25(33)35-27(2,3)4)32-24(18-10-12-20(29)13-11-18)22(19-8-7-9-21(30)16-19)17-28(5,14-15-31)26(32)34/h7-13,16,22-24H,6,14,17H2,1-5H3
InChIKeyZYFCUTBISWAOFZ-UHFFFAOYSA-N
MW515.48 g/mol
LogP7.09
Rot. Bonds6

About tert-butyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(cyanomethyl)-3-methyl-2-oxopiperidin-1-yl]butanoate

tert-butyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(cyanomethyl)-3-methyl-2-oxopiperidin-1-yl]butanoate (PubChem CID 76834453) has the molecular formula C28H32Cl2N2O3 and a molecular weight of 515.48 g/mol. Its IUPAC name is tert-butyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(cyanomethyl)-3-methyl-2-oxopiperidin-1-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(cyanomethyl)-3-methyl-2-oxopiperidin-1-yl]butanoate
PubChem CID76834453
Molecular FormulaC28H32Cl2N2O3
Molecular Weight515.48 g/mol
Exact Mass514.18
IUPAC Nametert-butyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(cyanomethyl)-3-methyl-2-oxopiperidin-1-yl]butanoate
SMILESCCC(C(=O)OC(C)(C)C)N1C(=O)C(C)(CC#N)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C28H32Cl2N2O3/c1-6-23(25(33)35-27(2,3)4)32-24(18-10-12-20(29)13-11-18)22(19-8-7-9-21(30)16-19)17-28(5,14-15-31)26(32)34/h7-13,16,22-24H,6,14,17H2,1-5H3
InChIKeyZYFCUTBISWAOFZ-UHFFFAOYSA-N
XLogP7.09
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.48
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanoic acid
CID 76834394
2-[(3R,6S)-1-[(2S)-1-(tert-butylamino)-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 166058864
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methyl-2-oxopiperidin-1-yl]butanoic acid
CID 175120118
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-cyano-5-methylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 67999850
methyl 2-[1-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate
CID 77394636
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetamide
CID 58573752
2-[(3R,5S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(6-methyl-4-oxoheptan-3-yl)-2-oxopiperidin-3-yl]acetic acid
CID 138642188
methyl 2-[(3R,6S)-1-[(2S)-1-aminobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate
CID 169323092
methyl 2-[1-(1-aminobutan-2-yl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate
CID 76834531
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetohydrazide
CID 67999881
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetaldehyde
CID 58573191
2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-hydroxy-5-methylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 149376462

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(cyanomethyl)-3-methyl-2-oxopiperidin-1-yl]butanoate?
The IUPAC name of tert-butyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(cyanomethyl)-3-methyl-2-oxopiperidin-1-yl]butanoate (CID 76834453) is tert-butyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(cyanomethyl)-3-methyl-2-oxopiperidin-1-yl]butanoate.
What is the SMILES notation for tert-butyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(cyanomethyl)-3-methyl-2-oxopiperidin-1-yl]butanoate?
The canonical SMILES for tert-butyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(cyanomethyl)-3-methyl-2-oxopiperidin-1-yl]butanoate is CCC(C(=O)OC(C)(C)C)N1C(=O)C(C)(CC#N)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(cyanomethyl)-3-methyl-2-oxopiperidin-1-yl]butanoate?
The InChIKey is ZYFCUTBISWAOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N2O3/c1-6-23(25(33)35-27(2,3)4)32-24(18-10-12-20(29)13-11-18)22(19-8-7-9-21(30)16-19)17-28(5,14-15-31)26(32)34/h7-13,16,22-24H,6,14,17H2,1-5H3.
What are the key properties of tert-butyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(cyanomethyl)-3-methyl-2-oxopiperidin-1-yl]butanoate?
tert-butyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(cyanomethyl)-3-methyl-2-oxopiperidin-1-yl]butanoate has a molecular weight of 515.48 g/mol, XLogP of 7.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(cyanomethyl)-3-methyl-2-oxopiperidin-1-yl]butanoate is sourced from PubChem (CID 76834453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).