methyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(3S)-pent-1-en-3-yl]piperidin-3-yl]acetate

C26H29Cl2NO3 — CID 58573617

IUPACmethyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(3S)-pent-1-en-3-yl]piperidin-3-yl]acetate
SMILESC=C[C@H](CC)N1C(=O)[C@@](C)(CC(=O)OC)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H29Cl2NO3/c1-5-21(6-2)29-24(17-10-12-19(27)13-11-17)22(18-8-7-9-20(28)14-18)15-26(3,25(29)31)16-23(30)32-4/h5,7-14,21-22,24H,1,6,15-16H2,2-4H3/t21-,22-,24-,26-/m1/s1
InChIKeyAYXSSMOKYCCQFJ-HLMLHLEXSA-N
MW474.43 g/mol
LogP6.58
Rot. Bonds7

About methyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(3S)-pent-1-en-3-yl]piperidin-3-yl]acetate

methyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(3S)-pent-1-en-3-yl]piperidin-3-yl]acetate (PubChem CID 58573617) has the molecular formula C26H29Cl2NO3 and a molecular weight of 474.43 g/mol. Its IUPAC name is methyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(3S)-pent-1-en-3-yl]piperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(3S)-pent-1-en-3-yl]piperidin-3-yl]acetate
PubChem CID58573617
Molecular FormulaC26H29Cl2NO3
Molecular Weight474.43 g/mol
Exact Mass473.15
IUPAC Namemethyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(3S)-pent-1-en-3-yl]piperidin-3-yl]acetate
SMILESC=C[C@H](CC)N1C(=O)[C@@](C)(CC(=O)OC)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H29Cl2NO3/c1-5-21(6-2)29-24(17-10-12-19(27)13-11-17)22(18-8-7-9-20(28)14-18)15-26(3,25(29)31)16-23(30)32-4/h5,7-14,21-22,24H,1,6,15-16H2,2-4H3/t21-,22-,24-,26-/m1/s1
InChIKeyAYXSSMOKYCCQFJ-HLMLHLEXSA-N
XLogP6.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.43
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(3S)-pent-1-en-3-yl]piperidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(3S)-pent-1-en-3-yl]piperidin-3-yl]acetate (CID 58573617) is methyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(3S)-pent-1-en-3-yl]piperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(3S)-pent-1-en-3-yl]piperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(3S)-pent-1-en-3-yl]piperidin-3-yl]acetate is C=C[C@H](CC)N1C(=O)[C@@](C)(CC(=O)OC)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(3S)-pent-1-en-3-yl]piperidin-3-yl]acetate?
The InChIKey is AYXSSMOKYCCQFJ-HLMLHLEXSA-N. The full InChI is InChI=1S/C26H29Cl2NO3/c1-5-21(6-2)29-24(17-10-12-19(27)13-11-17)22(18-8-7-9-20(28)14-18)15-26(3,25(29)31)16-23(30)32-4/h5,7-14,21-22,24H,1,6,15-16H2,2-4H3/t21-,22-,24-,26-/m1/s1.
What are the key properties of methyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(3S)-pent-1-en-3-yl]piperidin-3-yl]acetate?
methyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(3S)-pent-1-en-3-yl]piperidin-3-yl]acetate has a molecular weight of 474.43 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(3S)-pent-1-en-3-yl]piperidin-3-yl]acetate is sourced from PubChem (CID 58573617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).