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

C27H33Cl2NO4 — CID 159117113

IUPACtert-butyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl]acetate
SMILESCC[C@@H](CO)N1C(=O)[C@@H](CC(=O)OC(C)(C)C)CC(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H33Cl2NO4/c1-5-22(16-31)30-25(17-9-11-20(28)12-10-17)23(18-7-6-8-21(29)13-18)14-19(26(30)33)15-24(32)34-27(2,3)4/h6-13,19,22-23,25,31H,5,14-16H2,1-4H3/t19-,22+,23?,25-/m1/s1
InChIKeyKFFMOZSFAQWWJS-ALKFTWNVSA-N
MW506.47 g/mol
LogP6.17
Rot. Bonds7

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

tert-butyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl]acetate (PubChem CID 159117113) has the molecular formula C27H33Cl2NO4 and a molecular weight of 506.47 g/mol. Its IUPAC name is tert-butyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl]acetate
PubChem CID159117113
Molecular FormulaC27H33Cl2NO4
Molecular Weight506.47 g/mol
Exact Mass505.18
IUPAC Nametert-butyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl]acetate
SMILESCC[C@@H](CO)N1C(=O)[C@@H](CC(=O)OC(C)(C)C)CC(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H33Cl2NO4/c1-5-22(16-31)30-25(17-9-11-20(28)12-10-17)23(18-7-6-8-21(29)13-18)14-19(26(30)33)15-24(32)34-27(2,3)4/h6-13,19,22-23,25,31H,5,14-16H2,1-4H3/t19-,22+,23?,25-/m1/s1
InChIKeyKFFMOZSFAQWWJS-ALKFTWNVSA-N
XLogP6.17
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.47
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-2-oxopiperidin-3-yl]acetic acid
CID 67999748
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
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
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-prop-2-enylpiperidin-2-one
CID 67998288
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
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidine-3-carboxylic acid
CID 102456658
CID 163524299
CID 163524299
[2-[5-(carboxymethyl)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]butyl-methylamino] sulfite
CID 175279149
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,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl]acetate (CID 159117113) is tert-butyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl]acetate is CC[C@@H](CO)N1C(=O)[C@@H](CC(=O)OC(C)(C)C)CC(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl]acetate?
The InChIKey is KFFMOZSFAQWWJS-ALKFTWNVSA-N. The full InChI is InChI=1S/C27H33Cl2NO4/c1-5-22(16-31)30-25(17-9-11-20(28)12-10-17)23(18-7-6-8-21(29)13-18)14-19(26(30)33)15-24(32)34-27(2,3)4/h6-13,19,22-23,25,31H,5,14-16H2,1-4H3/t19-,22+,23?,25-/m1/s1.
What are the key properties of tert-butyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl]acetate?
tert-butyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl]acetate has a molecular weight of 506.47 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl]acetate is sourced from PubChem (CID 159117113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).